ChemSpider 2D Image | 1-Iod-4-nitrobenzol | C6H4INO2


  • Molecular FormulaC6H4INO2
  • Average mass249.006 Da
  • Monoisotopic mass248.928665 Da
  • ChemSpider ID11982

More details:

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

1-Iod-4-nitrobenzol [ACD/IUPAC Name]
1-Iod-4-nitrobenzol [German] [ACD/IUPAC Name]
1-Iodo-4-nitrobenzene [ACD/IUPAC Name]
1-Iodo-4-nitrobenzène [French] [ACD/IUPAC Name]
211-272-7 [EINECS]
30306-69-5 [RN]
636-98-6 [RN]

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

MFCD00007299 [DBID]
30306-69-5 636-98-6 [DBID]
AI3-08878 [DBID]
NSC 9794 [DBID]
NSC9794 [DBID]
ZINC01511626 [DBID]
ghl.PDMitscherleg0.938 [DBID]
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      173 °C TCI I0064
      172-177 °C Alfa Aesar
      171-173 °C Manchester Organics Y21712
      175-177 °C OU Chemical Safety Data (No longer updated) More details
      175 °C Jean-Claude Bradley Open Melting Point Dataset 150
      173 °C Jean-Claude Bradley Open Melting Point Dataset 14658, 15045
      176 °C Jean-Claude Bradley Open Melting Point Dataset 14658, 15045
      174.7 °C Jean-Claude Bradley Open Melting Point Dataset 18995
      171-173 °C Matrix Scientific
      172-177 °C Alfa Aesar B23950
      171-173 °C Matrix Scientific 007605
      171-173 °C Oakwood
      171 °C Biosynth J-504806
      171-173 °C LabNetwork (old) LN00119342
      171-173 °C Indofine [CS-625]
      171-173 °C Oakwood 211968
    • Experimental Boiling Point:

      288-290 °C Alfa Aesar
      289 deg C / 772 mmHg (288.1856 °C / 760 mmHg) Manchester Organics Y21712
      289 °C OU Chemical Safety Data (No longer updated) More details
      289 ° / 772 mmHg (288.1856 °C / 760 mmHg) Matrix Scientific
      288-290 °C Alfa Aesar B23950
      289 °C / 772 mmHg (288.1856 °C / 760 mmHg) Matrix Scientific 007605
      289 °C / 772 mm (288.1856 °C / 760 mmHg) Oakwood
      288 °C Biosynth J-504806
      289 °C / 772 mm (288.1856 °C / 760 mmHg) LabNetwork (old) LN00119342
      289 °C / 772 mm (288.1856 °C / 760 mmHg) Oakwood 211968
    • Experimental Flash Point:

      100 °C OU Chemical Safety Data (No longer updated) More details
      100 °C Oakwood
      100 °C LabNetwork (old) LN00119342
      100 °C Oakwood 211968
    • Experimental Density:

      128 g/mL Biosynth J-504806
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      solid OU Chemical Safety Data (No longer updated) More details
      Yellow Powder Novochemy [NC-29319]
    • Stability:

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

      20/21/22 Novochemy [NC-29319]
      20/21/22-36/37/38 Alfa Aesar B23950
      20/21/36/37/39 Novochemy [NC-29319]
      9-26-36/37-60 Alfa Aesar B23950
      GHS07; GHS09 Novochemy [NC-29319]
      H302-H312-H332-H315-H319-H335 Alfa Aesar B23950
      H304; H332 Novochemy [NC-29319]
      Irritant SynQuest 4654-H-05
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B23950
      P332+P313; P305+P351+P338 Novochemy [NC-29319]
      R22 Novochemy [NC-29319]
      Safety glasses, adequate ventilation. gloves. OU Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar B23950
      Warning Novochemy [NC-29319]
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar B23950
      WARNING:Harmful by skin absorption/ingestion, irritates skin Alfa Aesar B23950
      Xn Abblis Chemicals AB1006749
  • Gas Chromatography
    • Retention Index (Kovats):

      1480 (estimated with error: 89) NIST Spectra mainlib_228137, replib_70354
    • Retention Index (Normal Alkane):

      1460.6 (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: 12.5 K/min; Start T: 135 C; End T: 235 C; End time: 8.5 min; Start time: 20.5 min; CAS no: 636986; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Schmidt, T.C.; Less, M.; Haas, R.; von Low, E.; Steinbach, K.; Stork, G., Gas chromatographic determination of aromatic amines in water samples after solid-phase extraction and derivatization with iodine. I. Derivatization, J. Chromatogr. A, 810, 1998, 161-172.) NIST Spectra nist ri

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

Density: 2.0±0.1 g/cm3
Boiling Point: 288.0±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.6±3.0 kJ/mol
Flash Point: 128.0±22.6 °C
Index of Refraction: 1.663
Molar Refractivity: 45.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.97
ACD/LogD (pH 5.5): 2.97
ACD/BCF (pH 5.5): 106.76
ACD/KOC (pH 5.5): 985.27
ACD/LogD (pH 7.4): 2.97
ACD/BCF (pH 7.4): 106.76
ACD/KOC (pH 7.4): 985.27
Polar Surface Area: 46 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 56.6±3.0 dyne/cm
Molar Volume: 123.3±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  281.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000103  (Modified Grain method)
    MP  (exp database):  174.7 deg C
    BP  (exp database):  288 deg C
    Subcooled liquid VP: 0.00368 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  27.95
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.042 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.93E-006  atm-m3/mole
   Group Method:   1.41E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.207E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -3.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.676
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4347
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4344  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2530  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5674
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2403
 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):  0.491 Pa (0.00368 mm Hg)
  Log Koa (Koawin est  ): 6.676
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.11E-006 
       Octanol/air (Koa) model:  1.16E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000221 
       Mackay model           :  0.000489 
       Octanol/air (Koa) model:  9.31E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1607 E-12 cm3/molecule-sec
      Half-Life =    66.570 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000355 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  309
      Log Koc:  2.490 

 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 = 1.593 (BCF = 39.17)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      67.13  hours   (2.797 days)
    Half-Life from Model Lake :      864.7  hours   (36.03 days)

 Removal In Wastewater Treatment:
    Total removal:               6.25  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.38  percent
    Total to Air:                0.75  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.16            1.6e+003     1000       
   Water     18.6            900          1000       
   Soil      77.8            1.8e+003     1000       
   Sediment  0.406           8.1e+003     0          
     Persistence Time: 1.04e+003 hr


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