ChemSpider 2D Image | 4-Chlorobenzyl chloride | C7H6Cl2

4-Chlorobenzyl chloride

  • Molecular FormulaC7H6Cl2
  • Average mass161.029 Da
  • Monoisotopic mass159.984650 Da
  • ChemSpider ID7437

More details:






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

4-Chlorobenzyl chloride
(4-Chlorophenyl)methyl chloride
104-83-6 [RN]
1-Chlor-4-(chlormethyl)benzol [German] [ACD/IUPAC Name]
1-Chloro-4-(chloromethyl)benzene [ACD/IUPAC Name]
1-Chloro-4-(chlorométhyl)benzène [French] [ACD/IUPAC Name]
1-Chloro-4-chloromethylbenzene
203-242-7 [EINECS]
Benzene, 1-chloro-4- (chloromethyl)-
Benzene, 1-chloro-4-(chloromethyl)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00000914 [DBID]
NSC 34032 [DBID]
111961_ALDRICH [DBID]
23850_FLUKA [DBID]
AI3-14826 [DBID]
AI3-14884 [DBID]
AI3-24380 [DBID]
AI3-52280 [DBID]
BRN 0471558 [DBID]
c0201 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless Liqiud Novochemy [NC-29830]
      Colorless liquid Novochemy [NC-29830]
    • Safety:

      20/21/22-34-43-51/53 Alfa Aesar A14696
      20/21/22-34-51/53 Alfa Aesar A14696
      20/21/36/37/39 Novochemy [NC-29830]
      24-26-36/37/39-45-61 Alfa Aesar A14696
      36/37/38 Novochemy [NC-29830]
      6.1 Alfa Aesar A14696
      9-20-26-36/37/39-45-57-60 Alfa Aesar A14696
      C,N Abblis Chemicals AB1002978
      Danger Alfa Aesar A14696
      Danger Biosynth W-108806
      DANGER: POISON, CORROSIVE, burns eyes, skin, lungs Alfa Aesar A14696
      DANGER: POISON, CORROSIVE, irritates eyes, skin, lungs Alfa Aesar A14696
      GHS02; GHS07; GHS09 Novochemy [NC-29830]
      GHS05 Biosynth W-108806
      H314 Biosynth W-108806
      H314-H302-H312-H332-H411 Alfa Aesar A14696
      H332; H403 Novochemy [NC-29830]
      Harmful/Irritant/Harmful to aquatic life/Moisture sensitive SynQuest 1700-5-X8, 60669
      IRRITANT Matrix Scientific 075893
      P280; P305+P351+P338; P310 Biosynth W-108806
      P280-P273-P305+P351+P338-P309-P310 Alfa Aesar A14696
      P332+P313; P305+P351+P338 Novochemy [NC-29830]
      R20/21/22,R36/37/38,R52 SynQuest 1700-5-X8, 60669
      R52/53 Novochemy [NC-29830]
      S13,S22,S23,S24/25,S26,S36/37/39,S45,S61 SynQuest 1700-5-X8, 60669
      Toxic/Corrosive/Harmful/Lachrymatory/Moisture Sensitive/Store under Argon SynQuest 1700-5-X8
      Warning Novochemy [NC-29830]
  • Gas Chromatography
    • Retention Index (Kovats):

      1199 (estimated with error: 72) NIST Spectra mainlib_230006, replib_107275, replib_69534
    • Retention Index (Normal Alkane):

      1166.2 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.8 m; Column type: Packed; CAS no: 104836; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Yurawecz, M.P.; Puma, B.J., Gas chromatographic determination of electron capture sensitive volatile industrial chemical residues in foods, using AOAC pesticide multiresidue extraction and cleanup procedures, J. Ass. Offic. Anal. Chem, 69(1), 1986, 80-86.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 223.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.1±3.0 kJ/mol
Flash Point: 97.8±0.0 °C
Index of Refraction: 1.547
Molar Refractivity: 40.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 3.19
ACD/BCF (pH 5.5): 156.97
ACD/KOC (pH 5.5): 1298.28
ACD/LogD (pH 7.4): 3.19
ACD/BCF (pH 7.4): 156.97
ACD/KOC (pH 7.4): 1298.28
Polar Surface Area: 0 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 37.0±3.0 dyne/cm
Molar Volume: 129.1±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) =  3.44
    Log Kow (Exper. database match) =  3.18
       Exper. Ref:  Wang,W et al. (1987)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  216.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  3.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0928  (Modified Grain method)
    MP  (exp database):  31 deg C
    BP  (exp database):  223 deg C
    Subcooled liquid VP: 0.105 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):  130.3
       log Kow used: 3.18 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52.57 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-003  atm-m3/mole
   Group Method:   3.38E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.509E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (exp database)
  Log Kaw used:  -1.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.378
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3771
   Biowin2 (Non-Linear Model)     :   0.0412
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4635  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3495  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2175
   Biowin6 (MITI Non-Linear Model):   0.0675
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0301
 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):  14 Pa (0.105 mm Hg)
  Log Koa (Koawin est  ): 4.378
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14E-007 
       Octanol/air (Koa) model:  5.86E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.74E-006 
       Mackay model           :  1.71E-005 
       Octanol/air (Koa) model:  4.69E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.2454 E-12 cm3/molecule-sec
      Half-Life =     8.588 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   103.058 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.24E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  838.6
      Log Koc:  2.924 

 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 = 1.749 (BCF = 56.05)
       log Kow used: 3.18 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000338 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.493  hours
    Half-Life from Model Lake :      144.5  hours   (6.021 days)

 Removal In Wastewater Treatment:
    Total removal:              19.61  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     6.89  percent
    Total to Air:               12.60  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.93            206          1000       
   Water     13.2            900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  0.453           8.1e+003     0          
     Persistence Time: 829 hr




                    

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