ChemSpider 2D Image | Benzyl chloride | C7H7Cl

Benzyl chloride

  • Molecular FormulaC7H7Cl
  • Average mass126.584 Da
  • Monoisotopic mass126.023628 Da
  • ChemSpider ID13840690

More details:



Featured data source



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

(Chlormethyl)benzol [German] [ACD/IUPAC Name]
(Chloromethyl)benzene [ACD/IUPAC Name]
(Chlorométhyl)benzène [French] [ACD/IUPAC Name]
100-44-7 [RN]
246-698-2 [EINECS]
261-790-2 [EINECS]
Benzene, (chloromethyl)- [ACD/Index Name]
BENZENE, CHLOROMETHYL-
Benzyl chloride [Wiki]
Chloromethylbenzene [Wiki]
More...

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

185558_ALDRICH [DBID]
63861_FLUKA [DBID]
63862_FLUKA [DBID]
63864_FLUKA [DBID]
63868_FLUKA [DBID]
63875_FLUKA [DBID]
643661_ALDRICH [DBID]
MFCD00000889 [DBID]
NCI-C06360 [DBID]
NSC 8043 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless to slightly yellow liquid with a pungent, aromatic odor. NIOSH XS8925000
    • Safety:

      45-22-23-37/38-41-48/22 Alfa Aesar A12481
      53-45 Alfa Aesar A12481
      6.1 Alfa Aesar A12481
      Danger Alfa Aesar A12481
      Danger Biosynth Q-200698
      DANGER: Causes GI injury; skin, eye & respiratory irritation Alfa Aesar A12481
      GHS02; GHS05; GHS06; GHS08 Biosynth Q-200698
      H226; H302; H315; H318; H330; H335; H340; H350; H373 Biosynth Q-200698
      H330-H350-H373-H318-H302-H315-H335 Alfa Aesar A12481
      IRRITANT Matrix Scientific 098084
      P201; P260; P280; P284; P305+P351+P338; P310 Biosynth Q-200698
      P260-P304+P340-P305+P351+P338-P320-P330-P405-P501a Alfa Aesar A12481
      Toxic/Lachrymatory/Light Sensitive/Moisture Sensitive SynQuest 1700-5-02
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH XS8925000
    • Exposure Routes:

      inhalation, ingestion, skin and/or eye contact NIOSH XS8925000
    • Symptoms:

      Irritation eyes, skin, nose; lassitude (weakness, exhaustion); irritability; headache; skin eruption; pulmonary edema NIOSH XS8925000
    • Target Organs:

      Eyes, skin, respiratory system, central nervous system NIOSH XS8925000
    • Incompatibility:

      Oxidizers, acids, copper, aluminum, magnesium, iron, zinc, tin [Note: Can polymerize when in contact with all common metals except nickel & lead. Hydrolyzes in H2O to benzyl alcohol.] NIOSH XS8925000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: No recommendation Provide: Eyewash, Quick drench NIOSH XS8925000
    • Exposure Limits:

      NIOSH REL : C 1 ppm (5 mg/m 3 ) [15-minute] OSHA PEL : TWA 1 ppm (5 mg/m 3 ) NIOSH XS8925000
  • Gas Chromatography
    • Retention Index (Kovats):

      1019 (estimated with error: 72) NIST Spectra mainlib_228675, replib_20631, replib_118747, replib_290596
      1015 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 150 C; CAS no: 100447; Active phase: SE-30; Carrier gas: Ar; Substrate: Gas Chrom Q (80-100 mesh); Data type: Kovats RI; Authors: Tiess, D., Gaschromatographische Retentionsindices von 125 leicht- bis mittelfluchtigen organischen Substanzen toxikologisch-analytischer Relevanz auf SE-30, Wiss. Z. Wilhelm-Pieck-Univ. Rostock Math. Naturwiss. Reihe, 33, 1984, 6-9.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      986 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 240 C; CAS no: 100447; Active phase: OV-101; Carrier gas: N2; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Interpretation of Gas Chromatographic Retention Indices in estimation of Structures of Isomeric Products of Radical Chlorinating of Alkyl Arenes, Zh. Org. Khim., 37(2), 2001, 283-293, In original 283-293., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 100447; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Mutual Correlation between Gas-Chromatographic Retention Indices of Organic Compounds from Different Series, Zh. Anal. Khim., 54(12), 1999, 1272-1279, In original 1272-1279., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 100447; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Chupalov, A.A., New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments, Zh. Org. Khim. (Rus.), 32(5), 1996, 656-666, In original 656-666., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 100447; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Eliseenkov, E.V.; Kasatochkin, A.N., Application of Retention Indices in GC-MS Identification of Halogenated Organic Compounds, Mass Spectromery (Rus.), 3(2), 2006, 131-140, In original 131-140.) NIST Spectra nist ri
      1008 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 25 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 30 C; End T: 250 C; Start time: 5 min; CAS no: 100447; Active phase: SE-30; Carrier gas: Nitrogen; Data type: Normal alkane RI; Authors: Krasnykh, E.L.; Vasiltsova, T.V.; Varavkin, S.P.; Heintz, A., Vapor pressures and entalpies of vaporization of benzyl halides and benzyl ethers, J. Chem. Eng. Data, 47, 2002, 1372-1378.) NIST Spectra nist ri
      984.2 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 40C(4min)=>(7C/min)=>190C=>(10C/min)=>250C; CAS no: 100447; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Lee, J.-H.; Hwang, S.M.; Lee, D.W.; Heo, G.S., Determination of volatile organic compounds (VOCs) using tedlar bag/solid-phase microextraction/gas chromatography/mass spectrometry (SPME/GC/MS) in ambient and workplace air, Bull. Korean Chem. Soc., 23(3), 2002, 488-496.) NIST Spectra nist ri
      996 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 200 C; CAS no: 100447; Active phase: BP-1; Carrier gas: He; Phase thickness: 0.75 um; Data type: Normal alkane RI; Authors: Health Safety Executive, MDHS 96 Volatile organic compounds in air - Laboratory method using pumed solid sorbent tubes, solvent desorption and gas chromatography, in Methods for the Determination of Hazardous Substances (MDHS) guidance, Crown, Colegate, Norwich, 2000, 1-24.) NIST Spectra nist ri
      997 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 200 C; CAS no: 100447; Active phase: BP-1; Carrier gas: He; Phase thickness: 0.75 um; Data type: Normal alkane RI; Authors: Health Safety Executive, MDHS 96 Volatile organic compounds in air - Laboratory method using pumed solid sorbent tubes, solvent desorption and gas chromatography, in Methods for the Determination of Hazardous Substances (MDHS) guidance, Crown, Colegate, Norwich, 2000, 1-24.) NIST Spectra nist ri
      996.5 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 220 C; End time: 2 min; Start time: 10 min; CAS no: 100447; Active phase: RTX-1; Carrier gas: He; Phase thickness: 3 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
    • Retention Index (Linear):

      977.9 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 325 C; CAS no: 100447; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Sun, G.; Stremple, P., Retention index characterization of flavor, fragrance, and many other compounds on DB-1 and DB-XLB, 2003.) NIST Spectra nist ri
      985.6 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 8 K/min; Start T: 35 C; End T: 300 C; CAS no: 100447; Active phase: OV-1; Data type: Linear RI; Authors: Gautzsch, R.; Zinn, P., Use of incremental models to estimate the retention indexes of aromatic compounds, Chromatographia, 43(3/4), 1996, 163-176.) NIST Spectra nist ri
      1002 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 60 C; End T: 200 C; Start time: 2 min; CAS no: 100447; Active phase: DB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Gandhe, B.R.; Malhotra, R.C.; Gutch, P.K., Gas chromatographic retention indices of tear gases on capillary columns, J. Chromatogr., 479, 1989, 165-169.) NIST Spectra nist ri
      1023 (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: 2.5 K/min; Start T: 50 C; End T: 200 C; CAS no: 100447; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Dalluge, J.; van Stee, L.L.P.; Xu, X.; Williams, J.; Beens, J.; Vreuls, R.J.J.; Brinkman, U.A.Th., Unravelling the composition of very complex samples by comprehensive gas chromatography coupled to time-of-flight mass spectrometry. Cigarette smoke, J. Chromatogr. A, 974, 2002, 169-184.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 179.4±0.0 °C at 760 mmHg
Vapour Pressure: 1.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.9±3.0 kJ/mol
Flash Point: 73.9±0.0 °C
Index of Refraction: 1.527
Molar Refractivity: 36.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.49
ACD/LogD (pH 5.5): 2.64
ACD/BCF (pH 5.5): 59.63
ACD/KOC (pH 5.5): 649.35
ACD/LogD (pH 7.4): 2.64
ACD/BCF (pH 7.4): 59.63
ACD/KOC (pH 7.4): 649.35
Polar Surface Area: 0 Å2
Polarizability: 14.3±0.5 10-24cm3
Surface Tension: 33.9±3.0 dyne/cm
Molar Volume: 117.1±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) =  2.79
    Log Kow (Exper. database match) =  2.30
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  184.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -27.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -45 deg C
    BP  (exp database):  179 deg C
    VP  (exp database):  1.23E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1030
       log Kow used: 2.30 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  525 mg/L (25 deg C)
        Exper. Ref:  OHNISHI,R & TANABE,K (1971)
     Water Sol (Exper. database match) =  20 mg/L ( deg C)
        Exper. Ref:  TALIAN,SF ET AL. (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  203.29 mg/L
    Wat Sol (Exper. database match) =  525.00
       Exper. Ref:  OHNISHI,R & TANABE,K (1971)
    Wat Sol (Exper. database match) =  20.00
       Exper. Ref:  TALIAN,SF ET AL. (1986)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-003  atm-m3/mole
   Group Method:   3.97E-004  atm-m3/mole
   Exper Database: 4.12E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.633E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (exp database)
  Log Kaw used:  -1.774  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.074
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7040
   Biowin2 (Non-Linear Model)     :   0.7609
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7683  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5694  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3220
   Biowin6 (MITI Non-Linear Model):   0.2156
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5551
 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):  164 Pa (1.23 mm Hg)
  Log Koa (Koawin est  ): 4.074
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83E-008 
       Octanol/air (Koa) model:  2.91E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.61E-007 
       Mackay model           :  1.46E-006 
       Octanol/air (Koa) model:  2.33E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.3659 E-12 cm3/molecule-sec
      Half-Life =     4.521 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    54.252 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.06E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  517.8
      Log Koc:  2.714 

 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 = 1.071 (BCF = 11.78)
       log Kow used: 2.30 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000412 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      2.747  hours
    Half-Life from Model Lake :      124.3  hours   (5.18 days)

 Removal In Wastewater Treatment:
    Total removal:              17.83  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.25  percent
    Total to Air:               15.49  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       11.2            88.5         1000       
   Water     27.1            360          1000       
   Soil      61.6            720          1000       
   Sediment  0.139           3.24e+003    0          
     Persistence Time: 296 hr




                    

Click to predict properties on the Chemicalize site


Feedback Form