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ChemSpider 2D Image | Benzyl bromide | C7H7Br

Benzyl bromide

  • Molecular FormulaC7H7Br
  • Average mass171.035 Da
  • Monoisotopic mass169.973099 Da
  • ChemSpider ID13851576

More details:



Featured data source



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

(Brommethyl)benzol [German] [ACD/IUPAC Name]
(bromomethyl)-benzene
(Bromomethyl)benzene [ACD/IUPAC Name]
(Bromométhyl)benzène [French] [ACD/IUPAC Name]
100-39-0 [RN]
202-847-3 [EINECS]
Benzene, (bromomethyl)- [ACD/Index Name]
Benzyl bromide [Wiki]
benzylbromide
α-bromo toluene
More...

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

MFCD00000172 [DBID]
XR75BS721D [DBID]
XS7965000 [DBID]
. [DBID]
13250_FLUKA [DBID]
358801 [DBID]
AI3-15300 [DBID]
B17905_ALDRICH [DBID]
Benzyl bromide [UN1737] [Poison] [DBID]
CCRIS 5980 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid OU Chemical Safety Data (No longer updated) More details
    • Stability:

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 OU Chemical Safety Data (No longer updated) More details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

      Organic Compound; Organobromide; Bromide Compound; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound Toxin, Toxin-Target Database T3D1776
    • Safety:

      36/37/38 Alfa Aesar A13535
      39 Alfa Aesar A13535
      6.1 Alfa Aesar A13535
      DANGER: POISON, severe eye, skin and lung irritant Alfa Aesar A13535
      H315-H319-H335 Alfa Aesar A13535
      P280-P305+P351+P338-P309-P310 Alfa Aesar A13535
      Safety glasses, adequate ventilation. OU Chemical Safety Data (No longer updated) More details
      Toxic/Corrosive/Irritant/Lachrymatory/Light Sensitive/Moisture Sensitive/Store under Argon SynQuest 1700-9-29
      Warning Alfa Aesar A13535
    • Chemical Class:

      A member of the class of benzyl bromides that is toluene substituted on the <locant>alpha</locant>-carbon with bromine. ChEBI CHEBI:59858
      A member of the class of benzyl bromides that is toluene substituted on the alpha-carbon with bromine. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59858
  • Gas Chromatography
    • Retention Index (Kovats):

      1090 (estimated with error: 62) NIST Spectra mainlib_291329, replib_107628, replib_334205, replib_230518
    • Retention Index (Normal Alkane):

      1087 (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: 100390; 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
      1059 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 100390; 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.) NIST Spectra nist ri
      1061 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; CAS no: 100390; Active phase: DB-1; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Hathcock, S.; Bertsch, W., Analysis of volatiles associated with industrial scale processing of expanded polystyrene. Part II: Identification and quantitation, J. Hi. Res. Chromatogr., 16, 1993, 651-659.) NIST Spectra nist ri

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

Density: 1.4±0.1 g/cm3
Boiling Point: 198.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.7±3.0 kJ/mol
Flash Point: 86.7±0.0 °C
Index of Refraction: 1.568
Molar Refractivity: 38.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.92
ACD/LogD (pH 5.5): 2.76
ACD/BCF (pH 5.5): 73.99
ACD/KOC (pH 5.5): 757.84
ACD/LogD (pH 7.4): 2.76
ACD/BCF (pH 7.4): 73.99
ACD/KOC (pH 7.4): 757.84
Polar Surface Area: 0 Å2
Polarizability: 15.4±0.5 10-24cm3
Surface Tension: 38.5±3.0 dyne/cm
Molar Volume: 118.9±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) =  2.88
    Log Kow (Exper. database match) =  2.92
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  195.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -8.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.343  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -3 deg C
    BP  (exp database):  201 deg C
    VP  (exp database):  4.50E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  195.1
       log Kow used: 2.92 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  143.61 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.85E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.957E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (exp database)
  Log Kaw used:  -1.553  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.473
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7480
   Biowin2 (Non-Linear Model)     :   0.1126
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8722  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6412  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2854
   Biowin6 (MITI Non-Linear Model):   0.0764
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9289
 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):  60 Pa (0.45 mm Hg)
  Log Koa (Koawin est  ): 4.473
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5E-008 
       Octanol/air (Koa) model:  7.29E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.81E-006 
       Mackay model           :  4E-006 
       Octanol/air (Koa) model:  5.84E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.2725 E-12 cm3/molecule-sec
      Half-Life =     4.707 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    56.481 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.9E-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 = 1.548 (BCF = 35.35)
       log Kow used: 2.92 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000685 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.452  hours
    Half-Life from Model Lake :      136.4  hours   (5.684 days)

 Removal In Wastewater Treatment:
    Total removal:              26.32  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     4.30  percent
    Total to Air:               21.92  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       9.42            113          1000       
   Water     20.2            360          1000       
   Soil      70.1            720          1000       
   Sediment  0.291           3.24e+003    0          
     Persistence Time: 359 hr




                    

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