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Inherent Properties, Identifiers and References
ChemSpider ID: 15638
Empirical Formula: C6H5ClO2
Molecular Weight: 144.5557
Nominal Mass: 144 Da
Average Mass: 144.5557 Da
Monoisotopic Mass: 143.997807 Da
Systematic Name: 4-chlorobenzene-1,2-diol
SMILES: Clc1cc(O)c(O)cc1
InChI: InChI=1/C6H5ClO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H
InChIKey: WWOBYPKUYODHDG-UHFFFAOYAM
Std. InChI: InChI=1S/C6H5ClO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H
Std. InChIKey: WWOBYPKUYODHDG-UHFFFAOYSA-N
Associated Data Sources and Commercial Suppliers Filter
Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

2138-22-9 [RN]

218-381-9 [EINECS/ELINCS]

4-Chloro-​1,2-benze​nediol

4-CHLORO-​1,2-DIHYD​ROXYBENZE​NE

4-chloroc​atechol

1,2-Benze​nediol, 4​-chloro-

4-06-00-0​5614 (Bei​lstein Ha​ndbook Re​ference) [Beilstein]

4-chlorob​enzene-1,​2-diol

4-Chlorop​yrocatech​ol

Pyrocatec​hol, 4-ch​loro-

Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

(Details...) Predicted Properties
LogP: ACD/LogP: 2.15
ALOGPS: 1.61 		# of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): 2.15 ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 5.5): 25.15 ACD/BCF (pH 7.4): 24.02
ACD/KOC (pH 5.5): 349.99 ACD/KOC (pH 7.4): 334.22
#H bond acceptors: 2 #H bond donors: 2
#Freely Rotating Bonds: 2 Polar Surface Area: 18.46 Å2
Index of Refraction: 1.629 Molar Refractivity: 34.91 cm3
Molar Volume: 98.2 cm3 Polarizability: 13.83 10-24cm3
Surface Tension: 59.7 dyne/cm Density: 1.471 g/cm3
Flash Point: 115.3 °C Enthalpy of Vaporization: 52.54 kJ/mol
Boiling Point: 267.1 °C at 760 mmHg Vapour Pressure: 0.00505 mmHg at 25°C
MeSH
(Details...) EPI Summary 
            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  258.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  68.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000728  (Modified Grain method)
    MP  (exp database):  90.5 deg C
    Subcooled liquid VP: 0.00312 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):  1.126e+004
       log Kow used: 1.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  82740 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.32E-011  atm-m3/mole
   Group Method:   6.89E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.230E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.68  (KowWin est)
  Log Kaw used:  -8.753  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.433
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7279
   Biowin2 (Non-Linear Model)     :   0.6808
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7859  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5532  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4414
   Biowin6 (MITI Non-Linear Model):   0.3706
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3090
 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):  0.416 Pa (0.00312 mm Hg)
  Log Koa (Koawin est  ): 10.433
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.21E-006 
       Octanol/air (Koa) model:  0.00665 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00026 
       Mackay model           :  0.000577 
       Octanol/air (Koa) model:  0.347 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.4199 E-12 cm3/molecule-sec
      Half-Life =     0.651 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.817 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000419 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  717.6
      Log Koc:  2.856 

 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 = 0.591 (BCF = 3.903)
       log Kow used: 1.68 (estimated)

 Volatilization from Water:
    Henry LC:  6.89E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.022E+007  hours   (4.257E+005 days)
    Half-Life from Model Lake : 1.115E+008  hours   (4.644E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       0.0014          15.6         1000       
   Water     26.8            360          1000       
   Soil      73.2            720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 672 hr