ChemSpider 2D Image | 2-Nitrophenol | C6H5NO3

2-Nitrophenol

  • Molecular FormulaC6H5NO3
  • Average mass139.109 Da
  • Monoisotopic mass139.026947 Da
  • ChemSpider ID13837787

More details:



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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

201-857-5 [EINECS]
2-Nitrophenol [ACD/IUPAC Name]
2-Nitrophenol [German] [ACD/IUPAC Name]
2-Nitrophénol [French] [ACD/IUPAC Name]
88-75-5 [RN]
o-Hydroxynitrobenzene
o-Nitrophenol
ortho-Hydroxynitrobenzene
ortho-Nitrophenol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BD148E95KD [DBID]
MFCD00011688 [DBID]
. [DBID]
163031_SIAL [DBID]
304913_SIGMA [DBID]
33444_RIEDEL [DBID]
33446_RIEDEL [DBID]
34363_RIEDEL [DBID]
35966_RIEDEL [DBID]
48548_SUPELCO [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      yellow crystalline solid OU Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong bases, strong oxidizing agents. OU Chemical Safety Data (No longer updated) More details
    • Toxicity:

      Organic Compound; Industrial Precursor/Intermediate; Aromatic Hydrocarbon; Nitrite; Pollutant; Industrial/Workplace Toxin; Synthetic Compound Toxin, Toxin-Target Database T3D3579
      ORL-RAT LD50 334 mg kg-1, IPR-RAT LD50 840 mg kg-1, ORL-MUS LD50 1297 mg kg-1, IPR-MUS LD50 378 mg kg-1, IVN-DOG LD50 100 mg kg-1, SKN-RBT LD50 > 7940 mg kg-1 OU Chemical Safety Data (No longer updated) More details
    • Safety:

      22-33-52/53 Alfa Aesar A12333
      28-36/37-61 Alfa Aesar A12333
      6.1 Alfa Aesar A12333
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A12333
      GHS07 Biosynth N-3590
      H302; H315; H319; H335 Biosynth N-3590
      H373-H302-H412 Alfa Aesar A12333
      Harmful/Light Sensitive SynQuest 4654-1-V7, 68484
      P261; P305+P351+P338 Biosynth N-3590
      P280h-P273-P302+P352 Alfa Aesar A12333
      Safety glasses, adequate ventilation. Do not allow to enter water courses. OU Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A12333
      Warning Biosynth N-3590
    • Chemical Class:

      A member of the class of 2-nitrophenols that is phenol in which one of the hydrogens that is <ital>ortho</ital> to the hydroxy group has been replaced by a nitro group. ChEBI CHEBI:16260
      A member of the class of 2-nitrophenols that is phenol in which one of the hydrogens that is ortho to the hydroxy group has been replaced by a nitro group. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16260
  • Gas Chromatography
    • Retention Index (Kovats):

      1297 (estimated with error: 89) NIST Spectra mainlib_290728, replib_287008, replib_190165, replib_229394
      1149 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2.9 m; Column type: Packed; CAS no: 88755; Active phase: SE-30; Substrate: Chromosorb W HMDS (80-100 mesh); Data type: Kovats RI; Authors: Grzybowski, J.; Lamparczyk, H.; Nasal, A.; Radecki, A., Relationship between the retention indices of phenols on polar and non-polar stationary phases, J. Chromatogr., 196, 1980, 217-223.) NIST Spectra nist ri
      1166 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; Start T: 204 C; CAS no: 88755; Active phase: SE-30; Data type: Kovats RI; Authors: Mitchell, P.T.; Vernon, F., Gas-Liquid Chromatography of Nitrophenols and Methyl Derivatives, J. Chromatogr., 65, 1972, 487-491.) NIST Spectra nist ri
    • Retention Index (Lee):

      188.9 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 40 C; End T: 285 C; End time: 29.5 min; Start time: 3 min; CAS no: 88755; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Donnelly, J.R.; Abdel-Hamid, M.S.; Jeter, J.L.; Gurka, D.F., Application of gas chromatographic retention properties to the identification of environmental contaminants, J. Chromatogr., 642, 1993, 409-415.) NIST Spectra nist ri
      189.22 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 88755; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1149 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 88755; Active phase: SE-30; Data type: Normal alkane RI; Authors: Peterson, K.L., Counter-Propagation Neural Networks in the Modeling and Prediction of Kovats Indices for Substituted Phenols, Anal. Chem., 64(4), 1992, 379-386.) NIST Spectra nist ri
      1147.1 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.1 m; Column type: Packed; Heat rate: 8.5 K/min; Start T: 50 C; End T: 300 C; CAS no: 88755; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Saxton, W.L., Emergence temperature indices and relative retention times of pesticides and industrial chemicals determined by linear programmed temperature gas chromatography, J. Chromatogr., 393, 1987, 175-194.) NIST Spectra nist ri
      1153.3 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 300 C; End time: 4 min; Start time: 5 min; CAS no: 88755; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri
      1126 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 50 C; End T: 250 C; End time: 12 min; Start time: 2 min; CAS no: 88755; Active phase: SE-54; Carrier gas: He; Data type: Normal alkane RI; Authors: Harland, B.J.; Cumming, R.I.; Gillings, E., The Kovats indexes of some organic micropollutants on an SE54 capillary column, EUR, I Org. Micropollut. Aquat. Environ., EUR 10388, 1986, 123-127.) NIST Spectra nist ri
      1812 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 88755; Active phase: DB-Wax; Data type: Normal alkane RI; Authors: Steullet, P.; Guerin, P.M., Identification of vertebrate volatiles stimulating olfactory receptors on tarsus I of the tick Amblyomma variegatum fabricus (Ixodidae). II. Receptors outside the Haller's organ capsule, J. Comp. Physiol. A, 174, 1994, 39-47.) NIST Spectra nist ri
      1814 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 88755; Active phase: DB-Wax; Data type: Normal alkane RI; Authors: Steullet, P.; Guerin, P.M., Identification of vertebrate volatiles stimulating olfactory receptors on tarsus I of the tick Amblyomma variegatum fabricus (Ixodidae). II. Receptors outside the Haller's organ capsule, J. Comp. Physiol. A, 174, 1994, 39-47.) NIST Spectra nist ri
      1818 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 88755; Active phase: DB-Wax; Data type: Normal alkane RI; Authors: Steullet, P.; Guerin, P.M., Identification of vertebrate volatiles stimulating olfactory receptors on tarsus I of the tick Amblyomma variegatum fabricus (Ixodidae). II. Receptors outside the Haller's organ capsule, J. Comp. Physiol. A, 174, 1994, 39-47.) NIST Spectra nist ri
    • Retention Index (Linear):

      1099 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.235 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 50 C; Start time: 0 min; CAS no: 88755; Active phase: DB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Gerbino, T.C.; Castello, G., Prediction of programmed temperature retention indices on capillary columns of different polarities, J. Chromatogr. A, 699, 1995, 161-171.) NIST Spectra nist ri
      1154.1 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 88755; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) NIST Spectra nist ri
      1136 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 80 C; End T: 300 C; CAS no: 88755; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Zhao C.X.; Li, X.N.; Liang Y.Z.; Fang H.Z.; Huang L.F.; Guo F.Q., Comparative analysis of chemical components of essential oils from different samples of Rhododendron with the help of chemometrics methods, Chemom. Intell. Lab. Syst., 82, 2006, 218-228.) NIST Spectra nist ri
      1127 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Description: 50C(2min)=>(20C/min)=>120C=>(7C/min)=>310C(10min); CAS no: 88755; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: He; Phase thickness: 0.52 um; Data type: Linear RI; Authors: Yasuhara, A.; Shiraishi, H.; Nishikawa, M.; Yamamoto, T.; Uehiro, T.; Nakasugi, O.; Okumura, T.; Kenmotsu, K.; Fukui, H.; Nagase, M.; Ono, Y.; Kawagoshi, Y.; Baba, K.; Noma, Y., Determination of organic components in leachates from hazardous waste disposal sites in Japan by gas chromatography-mass spectrometry, J. Chromatogr. A, 774, 1997, 321-332.) NIST Spectra nist ri
      1133 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 88755; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri
      1813.76 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.235 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; CAS no: 88755; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Gerbino, T.C.; Castello, G., Prediction of programmed temperature retention indices on capillary columns of different polarities, J. Chromatogr. A, 699, 1995, 161-171.) NIST Spectra nist ri
      1825.65 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.235 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 100 C; CAS no: 88755; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Gerbino, T.C.; Castello, G., Prediction of programmed temperature retention indices on capillary columns of different polarities, J. Chromatogr. A, 699, 1995, 161-171.) NIST Spectra nist ri
      1835.4 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.235 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 50 C; CAS no: 88755; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Gerbino, T.C.; Castello, G., Prediction of programmed temperature retention indices on capillary columns of different polarities, J. Chromatogr. A, 699, 1995, 161-171.) NIST Spectra nist ri
      1840.95 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.235 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 100 C; CAS no: 88755; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Gerbino, T.C.; Castello, G., Prediction of programmed temperature retention indices on capillary columns of different polarities, J. Chromatogr. A, 699, 1995, 161-171.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 215.8±13.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 47.1±3.0 kJ/mol
Flash Point: 97.1±8.3 °C
Index of Refraction: 1.612
Molar Refractivity: 34.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.71
ACD/LogD (pH 5.5): 1.80
ACD/BCF (pH 5.5): 13.76
ACD/KOC (pH 5.5): 225.91
ACD/LogD (pH 7.4): 1.36
ACD/BCF (pH 7.4): 4.99
ACD/KOC (pH 7.4): 81.94
Polar Surface Area: 66 Å2
Polarizability: 13.7±0.5 10-24cm3
Surface Tension: 60.2±3.0 dyne/cm
Molar Volume: 99.7±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.91
    Log Kow (Exper. database match) =  1.79
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  261.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0477  (Modified Grain method)
    MP  (exp database):  44.8 deg C
    BP  (exp database):  216 deg C
    VP  (exp database):  1.13E-01 mm Hg at 25 deg C
    Subcooled liquid VP: 0.177 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2500
       log Kow used: 1.79 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2500 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1711.9 mg/L
    Wat Sol (Exper. database match) =  2500.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.99E-006  atm-m3/mole
   Group Method:   5.48E-009  atm-m3/mole
   Exper Database: 1.28E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.492E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (exp database)
  Log Kaw used:  -3.281  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.071
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4921
   Biowin2 (Non-Linear Model)     :   0.3620
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7785  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5783  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2078
   Biowin6 (MITI Non-Linear Model):   0.0509
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3210
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  23.6 Pa (0.177 mm Hg)
  Log Koa (Koawin est  ): 5.071
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.27E-007 
       Octanol/air (Koa) model:  2.89E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.59E-006 
       Mackay model           :  1.02E-005 
       Octanol/air (Koa) model:  2.31E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.3052 E-12 cm3/molecule-sec
      Half-Life =     2.484 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.813 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 7.38E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  315.5
      Log Koc:  2.499 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.678 (BCF = 4.768)
       log Kow used: 1.79 (expkow database)

 Volatilization from Water:
    Henry LC:  1.28E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      55.15  hours   (2.298 days)
    Half-Life from Model Lake :      700.6  hours   (29.19 days)

 Removal In Wastewater Treatment:
    Total removal:               2.79  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  percent
    Total to Air:                0.71  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.91            285          1000       
   Water     32.8            360          1000       
   Soil      60.2            720          1000       
   Sediment  0.0946          3.24e+003    0          
     Persistence Time: 417 hr




                    

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