ChemSpider 2D Image | 2-Chloro-4-hydroxybenzaldehyde | C7H5ClO2

2-Chloro-4-hydroxybenzaldehyde

  • Molecular FormulaC7H5ClO2
  • Average mass156.566 Da
  • Monoisotopic mass155.997803 Da
  • ChemSpider ID161147

More details:

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

1363949 [Beilstein]
2-Chlor-4-hydroxybenzaldehyd [German] [ACD/IUPAC Name]
2-Chloro-4-hydroxybenzaldehyde [ACD/IUPAC Name]
2-Chloro-4-hydroxybenzaldéhyde [French] [ACD/IUPAC Name]
56962-11-9 [RN]
Benzaldehyde, 2-chloro-4-hydroxy- [ACD/Index Name]
VHR DQ BG [WLN]
2-Chloro-4-Hydroxybenzaldehyde (en)
2-formyl-quinoline-4-carboxylic acid methyl ester
4-hydroxy-2-chlorobenzaldehyde
More...

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

MFCD00052184 [DBID] [MDL number]
346063_ALDRICH [DBID]
CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-37-60 Alfa Aesar H55771
      36/37/38 Alfa Aesar H55771
      H315-H319-H335 Alfa Aesar H55771
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H55771
      Warning Alfa Aesar H55771
  • Gas Chromatography

    • Retention Index (Kovats):

      1383 (estimated with error: 89) NIST Spectra mainlib_117811, replib_186703
      1524 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.3 mm; Column length: 25 m; Column type: Capillary; Start T: 160 C; CAS no: 56962119; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O.; Knuutinen, J., Gas-liquid chromatographic analyses. XXVII. Separation of chlorinated 4-hydroxybenzaldehydes on a capillary column coated with non-polar SE-30 stationary phase, J. Chromatogr., 292, 1984, 345-353., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 160 C; CAS no: 56962119; Active phase: SE-30; Data type: Kovats RI; Authors: Evans, M.B.; Haken, J.K., Dispersion and selectivity indices in gas chromatography. IV. Chlorinated aromatic compounds, J. Chromatogr., 468, 1989, 373-382.) NIST Spectra nist ri
      1514 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.3 mm; Column length: 25 m; Column type: Capillary; Start T: 200 C; CAS no: 56962119; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O.; Knuutinen, J., Gas-liquid chromatographic analyses. XXVII. Separation of chlorinated 4-hydroxybenzaldehydes on a capillary column coated with non-polar SE-30 stationary phase, J. Chromatogr., 292, 1984, 345-353.) NIST Spectra nist ri
      1520 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.3 mm; Column length: 25 m; Column type: Capillary; Start T: 180 C; CAS no: 56962119; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O.; Knuutinen, J., Gas-liquid chromatographic analyses. XXVII. Separation of chlorinated 4-hydroxybenzaldehydes on a capillary column coated with non-polar SE-30 stationary phase, J. Chromatogr., 292, 1984, 345-353.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1524 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 56962119; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Feng, C.-J.; Yue, W.; Li, M.-J., Estimation of chromatographic retention index of chlorinated hydroxybenzaldehyde by correlation indexes, Chem. Ind. Engineering, 23(6), 2006, 486-490.) NIST Spectra nist ri

    • Retention Index (Linear):

      1516 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.3 mm; Column length: 25 m; Column type: Capillary; Heat rate: 14 K/min; Start T: 100 C; CAS no: 56962119; Active phase: SE-30; Carrier gas: N2; Data type: Linear RI; Authors: Korhonen, I.O.O.; Knuutinen, J., Gas-liquid chromatographic analyses. XXVII. Separation of chlorinated 4-hydroxybenzaldehydes on a capillary column coated with non-polar SE-30 stationary phase, J. Chromatogr., 292, 1984, 345-353.) NIST Spectra nist ri
      1523 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.3 mm; Column length: 25 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 100 C; CAS no: 56962119; Active phase: SE-30; Carrier gas: N2; Data type: Linear RI; Authors: Korhonen, I.O.O.; Knuutinen, J., Gas-liquid chromatographic analyses. XXVII. Separation of chlorinated 4-hydroxybenzaldehydes on a capillary column coated with non-polar SE-30 stationary phase, J. Chromatogr., 292, 1984, 345-353., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.3 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 100 C; CAS no: 56962119; Active phase: SE-30; Carrier gas: N2; Data type: Linear RI; Authors: Korhonen, I.O.O.; Knuutinen, J., Gas-liquid chromatographic analyses. XXVII. Separation of chlorinated 4-hydroxybenzaldehydes on a capillary column coated with non-polar SE-30 stationary phase, J. Chromatogr., 292, 1984, 345-353.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 272.5±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.1±3.0 kJ/mol
Flash Point: 118.6±21.8 °C
Index of Refraction: 1.632
Molar Refractivity: 39.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.40
ACD/LogD (pH 5.5): 2.24
ACD/BCF (pH 5.5): 29.22
ACD/KOC (pH 5.5): 384.54
ACD/LogD (pH 7.4): 1.57
ACD/BCF (pH 7.4): 6.32
ACD/KOC (pH 7.4): 83.21
Polar Surface Area: 37 Å2
Polarizability: 15.8±0.5 10-24cm3
Surface Tension: 54.7±3.0 dyne/cm
Molar Volume: 111.5±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) =  1.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  267.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  67.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00168  (Modified Grain method)
    Subcooled liquid VP: 0.00422 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):  6762
       log Kow used: 1.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4903.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-009  atm-m3/mole
   Group Method:   2.94E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.118E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.87  (KowWin est)
  Log Kaw used:  -7.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.241
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8910
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7253  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6928  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7528
   Biowin6 (MITI Non-Linear Model):   0.7988
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3508
 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):  0.563 Pa (0.00422 mm Hg)
  Log Koa (Koawin est  ): 9.241
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.33E-006 
       Octanol/air (Koa) model:  0.000428 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000193 
       Mackay model           :  0.000426 
       Octanol/air (Koa) model:  0.0331 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.7384 E-12 cm3/molecule-sec
      Half-Life =     0.432 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.188 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000309 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  87.49
      Log Koc:  1.942 

 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 = 0.743 (BCF = 5.538)
       log Kow used: 1.87 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.492E+005  hours   (1.038E+004 days)
    Half-Life from Model Lake : 2.718E+006  hours   (1.133E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0282          10.4         1000       
   Water     25.9            900          1000       
   Soil      74              1.8e+003     1000       
   Sediment  0.0868          8.1e+003     0          
     Persistence Time: 1.31e+003 hr

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