ChemSpider 2D Image | 2-Chlorobromobenzene | C6H4BrCl

2-Chlorobromobenzene

  • Molecular FormulaC6H4BrCl
  • Average mass191.453 Da
  • Monoisotopic mass189.918488 Da
  • ChemSpider ID12230

More details:






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

1-Brom-2-chlorbenzol [German] [ACD/IUPAC Name]
1-Bromo-2-chlorobenzene [ACD/IUPAC Name]
1-Bromo-2-chlorobenzène [French] [ACD/IUPAC Name]
1-Chloro-2-bromobenzene
249-303-1 [EINECS]
2-bromo-1-chlorobenzene
2-Chlorobromobenzene
694-80-4 [RN]
Benzene, 1-bromo-2-chloro- [ACD/Index Name]
o-Bromochlorobenzene
More...

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

PEC7Z3YX6P [DBID]
16640_FLUKA [DBID]
442333_SUPELCO [DBID]
AI3-31290 [DBID]
B60401_ALDRICH [DBID]
CCRIS 4693 [DBID]
MFCD00000532 [DBID]
NSC 59694 [DBID]
NSC59694 [DBID]
UNII:PEC7Z3YX6P [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Yellow liquid Novochemy [NC-29869]
    • Safety:

      20/21/36/37/39 Novochemy [NC-29869]
      26-37 Alfa Aesar A11782
      36/37/38 Alfa Aesar A11782
      36/37/38 Novochemy [NC-29869]
      GHS02; GHS07; GHS09 Novochemy [NC-29869]
      GHS07 Biosynth W-104621
      H315; H319; H335 Biosynth W-104621
      H315-H319-H335 Alfa Aesar A11782
      H332; H403 Novochemy [NC-29869]
      IRRITANT Matrix Scientific 075465
      Irritant SynQuest 1600-D-X8, 67833
      Irritant/Light Sensitive SynQuest 1600-D-X8
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-29869]
      P261; P305+P351+P338 Biosynth W-104621
      P280g-P305+P351+P338 Alfa Aesar A11782
      R22 Novochemy [NC-29869]
      Warning Alfa Aesar A11782
      Warning Biosynth W-104621
      Warning Novochemy [NC-29869]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A11782
  • Gas Chromatography
    • Retention Index (Kovats):

      1180 (estimated with error: 89) NIST Spectra mainlib_228903, replib_8258, replib_35502
      1111.54 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Start T: 70 C; CAS no: 694804; Active phase: DB-5; Carrier gas: N2; Phase thickness: 1.5 um; Data type: Kovats RI; Authors: Gerbino, T.C.; Garbarino, G.; Petit-Bon, P., Programmed temperature retention indices: calculation of linear programmed temperature retention indices of halogenated benzenes from isothermal data, Ann. Chim. (Rome), 86, 1996, 63-75.) NIST Spectra nist ri
      1123.72 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Start T: 90 C; CAS no: 694804; Active phase: DB-5; Carrier gas: N2; Phase thickness: 1.5 um; Data type: Kovats RI; Authors: Gerbino, T.C.; Garbarino, G.; Petit-Bon, P., Programmed temperature retention indices: calculation of linear programmed temperature retention indices of halogenated benzenes from isothermal data, Ann. Chim. (Rome), 86, 1996, 63-75.) NIST Spectra nist ri
      1137.48 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Start T: 110 C; CAS no: 694804; Active phase: DB-5; Carrier gas: N2; Phase thickness: 1.5 um; Data type: Kovats RI; Authors: Gerbino, T.C.; Garbarino, G.; Petit-Bon, P., Programmed temperature retention indices: calculation of linear programmed temperature retention indices of halogenated benzenes from isothermal data, Ann. Chim. (Rome), 86, 1996, 63-75.) NIST Spectra nist ri
    • Retention Index (Lee):

      188 (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: 5 K/min; Start T: 50 C; End T: 280 C; End time: 10 min; Start time: 5 min; CAS no: 694804; Active phase: HP5-MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Vrana, B.; Paschke, H.; Paschke, A.; Popp, P.; Schuurmann, G., Performance of semipermeable membrane devices for sampling of organic contaminants in groun water, J. Envirom. Monit., 7, 2005, 500-508.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1118.2 (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: 694804; 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):

      1097.6 (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: 694804; 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
      1094 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.235 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; Start time: 0 min; CAS no: 694804; Active phase: DB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Gerbino, T.C.; Castello, G., Prediction of programmed temperature retention indices on capillary columns of different polarities, J. Chromatogr. A, 699, 1995, 161-171.) NIST Spectra nist ri
      1100 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.235 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 50 C; Start time: 0 min; CAS no: 694804; Active phase: DB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Gerbino, T.C.; Castello, G., Prediction of programmed temperature retention indices on capillary columns of different polarities, J. Chromatogr. A, 699, 1995, 161-171.) NIST Spectra nist ri
      1111 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.235 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 100 C; Start time: 0 min; CAS no: 694804; Active phase: DB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Gerbino, T.C.; Castello, G., Prediction of programmed temperature retention indices on capillary columns of different polarities, J. Chromatogr. A, 699, 1995, 161-171.) NIST Spectra nist ri
      1120 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.235 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 100 C; Start time: 0 min; CAS no: 694804; Active phase: DB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Gerbino, T.C.; Castello, G., Prediction of programmed temperature retention indices on capillary columns of different polarities, J. Chromatogr. A, 699, 1995, 161-171.) NIST Spectra nist ri
      1105.74 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; CAS no: 694804; Active phase: DB-5; Carrier gas: N2; Phase thickness: 1.5 um; Data type: Linear RI; Authors: Gerbino, T.C.; Garbarino, G.; Petit-Bon, P., Programmed temperature retention indices: calculation of linear programmed temperature retention indices of halogenated benzenes from isothermal data, Ann. Chim. (Rome), 86, 1996, 63-75.) NIST Spectra nist ri
      1110.94 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; CAS no: 694804; Active phase: DB-5; Carrier gas: N2; Phase thickness: 1.5 um; Data type: Linear RI; Authors: Gerbino, T.C.; Garbarino, G.; Petit-Bon, P., Programmed temperature retention indices: calculation of linear programmed temperature retention indices of halogenated benzenes from isothermal data, Ann. Chim. (Rome), 86, 1996, 63-75.) NIST Spectra nist ri
      1116.38 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; CAS no: 694804; Active phase: DB-5; Carrier gas: N2; Phase thickness: 1.5 um; Data type: Linear RI; Authors: Gerbino, T.C.; Garbarino, G.; Petit-Bon, P., Programmed temperature retention indices: calculation of linear programmed temperature retention indices of halogenated benzenes from isothermal data, Ann. Chim. (Rome), 86, 1996, 63-75.) NIST Spectra nist ri
      1633.76 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.235 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; CAS no: 694804; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Gerbino, T.C.; Castello, G., Prediction of programmed temperature retention indices on capillary columns of different polarities, J. Chromatogr. A, 699, 1995, 161-171.) NIST Spectra nist ri
      1650.41 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.235 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 50 C; CAS no: 694804; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Gerbino, T.C.; Castello, G., Prediction of programmed temperature retention indices on capillary columns of different polarities, J. Chromatogr. A, 699, 1995, 161-171.) NIST Spectra nist ri
      1653.05 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.235 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 100 C; CAS no: 694804; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Gerbino, T.C.; Castello, G., Prediction of programmed temperature retention indices on capillary columns of different polarities, J. Chromatogr. A, 699, 1995, 161-171.) NIST Spectra nist ri
      1665.31 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.235 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 100 C; CAS no: 694804; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Gerbino, T.C.; Castello, G., Prediction of programmed temperature retention indices on capillary columns of different polarities, J. Chromatogr. A, 699, 1995, 161-171.) NIST Spectra nist ri

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

Density: 1.6±0.1 g/cm3
Boiling Point: 203.4±13.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.2±3.0 kJ/mol
Flash Point: 79.4±0.0 °C
Index of Refraction: 1.575
Molar Refractivity: 38.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.49
ACD/LogD (pH 5.5): 3.49
ACD/BCF (pH 5.5): 265.80
ACD/KOC (pH 5.5): 1892.79
ACD/LogD (pH 7.4): 3.49
ACD/BCF (pH 7.4): 265.80
ACD/KOC (pH 7.4): 1892.79
Polar Surface Area: 0 Å2
Polarizability: 15.4±0.5 10-24cm3
Surface Tension: 38.9±3.0 dyne/cm
Molar Volume: 117.6±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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  195.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  6.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.295  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -12.3 deg C
    BP  (exp database):  204 deg C
    VP  (exp database):  6.28E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  46.97
       log Kow used: 3.53 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  44.9 mg/L (25 deg C)
        Exper. Ref:  SUZUKI,T (1991)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  113.23 mg/L
    Wat Sol (Exper. database match) =  44.90
       Exper. Ref:  SUZUKI,T (1991)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-003  atm-m3/mole
   Group Method:   1.90E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.582E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -1.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.717
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3636
   Biowin2 (Non-Linear Model)     :   0.0322
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4335  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2527  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3484
   Biowin6 (MITI Non-Linear Model):   0.2248
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0521
 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):  83.7 Pa (0.628 mm Hg)
  Log Koa (Koawin est  ): 4.717
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.58E-008 
       Octanol/air (Koa) model:  1.28E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.29E-006 
       Mackay model           :  2.87E-006 
       Octanol/air (Koa) model:  1.02E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3931 E-12 cm3/molecule-sec
      Half-Life =    27.207 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.08E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  443.1
      Log Koc:  2.646 

 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 = 2.016 (BCF = 103.8)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  0.0019 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.838  hours
    Half-Life from Model Lake :      136.1  hours   (5.67 days)

 Removal In Wastewater Treatment:
    Total removal:              49.42  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:    10.92  percent
    Total to Air:               38.38  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.46            653          1000       
   Water     12.5            900          1000       
   Soil      78.1            1.8e+003     1000       
   Sediment  0.969           8.1e+003     0          
     Persistence Time: 686 hr




                    

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