ChemSpider 2D Image | 1,2-Difluorobenzene | C6H4F2


  • Molecular FormulaC6H4F2
  • Average mass114.093 Da
  • Monoisotopic mass114.028107 Da
  • ChemSpider ID9325

More details:

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

1,2-Difluorbenzol [German] [ACD/IUPAC Name]
1,2-Difluorobenzene [ACD/IUPAC Name]
1,2-Difluorobenzène [French] [ACD/IUPAC Name]
206-680-7 [EINECS]
367-11-3 [RN]
Benzene, 1,2-difluoro- [ACD/Index Name]

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

MFCD00000284 [DBID]
36890_FLUKA [DBID]
AI3-52226 [DBID]
BRN 1905113 [DBID]
NSC 10275 [DBID]
NSC10275 [DBID]
ZINC00164418 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details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

      Stable. Incompatible with strong oxidizingagents. Highly flammable. Note low flash point. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      11/1/1936 12:00:00 AM Alfa Aesar A10377
      11-36 Alfa Aesar A10377
      16-23-26-33 Alfa Aesar A10377
      3 Alfa Aesar A10377
      Danger Alfa Aesar A10377
      Danger Biosynth W-106597
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar A10377
      FLAMMABLE Matrix Scientific 005188
      Flammable JRD Fluorochemicals [JRD-0336]
      Flammable/Harmful SynQuest 1600-3-02, 8079
      GHS02 Biosynth W-106597
      H225 Biosynth W-106597
      H225-H319 Alfa Aesar A10377
      Nov-36 Alfa Aesar A10377
      P210 Biosynth W-106597
      P210-P260-P243-P305+P351+P338 Alfa Aesar A10377
      R11,R20,R36/37/38 SynQuest 1600-3-02, 8079
      S7,S16,S23,S24/25,S26,S29,S33,S36/37/39,S45 SynQuest 1600-3-02, 8079
      Safety glasses, good ventilation. Remove all sources of ignitionfrom the working area. Oxford University Chemical Safety Data (No longer updated) More details
    • Chemical Class:

      A difluorobenzene carrying fluoro groups at positions 1 and 2. ChEBI CHEBI:38583
  • Gas Chromatography
    • Retention Index (Kovats):

      630 (estimated with error: 34) NIST Spectra mainlib_230727, replib_1824, replib_107303
    • Retention Index (Normal Alkane):

      675 (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: 6 K/min; Start T: 50 C; End T: 250 C; CAS no: 367113; Active phase: OV-101; Carrier gas: N2/He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimentally measured retention indices., 2005.) NIST Spectra nist ri
    • Retention Index (Linear):

      674.4 (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: 367113; 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
      681 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 3.05 m; Column type: Packed; Heat rate: 10 K/min; Start T: 40 C; End T: 250 C; End time: 60 min; Start time: 4 min; CAS no: 367113; Active phase: SE-30; Carrier gas: He; Substrate: Supelcoport and Chromosorb; Data type: Linear RI; Authors: Peng, C.T.; Ding, S.F.; Hua, R.L.; Yang, Z.C., Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar Columns, J. Chromatogr., 436, 1988, 137-172.) 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: 93.3±13.0 °C at 760 mmHg
Vapour Pressure: 56.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 32.2±0.0 kJ/mol
Flash Point: 2.2±0.0 °C
Index of Refraction: 1.449
Molar Refractivity: 26.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.23
ACD/LogD (pH 5.5): 2.13
ACD/BCF (pH 5.5): 24.49
ACD/KOC (pH 5.5): 343.44
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 24.49
ACD/KOC (pH 7.4): 343.44
Polar Surface Area: 0 Å2
Polarizability: 10.4±0.5 10-24cm3
Surface Tension: 26.3±3.0 dyne/cm
Molar Volume: 97.9±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) =  2.39
    Log Kow (Exper. database match) =  2.37
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  91.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -68.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  48.4  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -34 deg C
    BP  (exp database):  94 deg C
    VP  (exp database):  5.34E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  997
       log Kow used: 2.37 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.14e+004 mg/L (25 deg C)
        Exper. Ref:  MUELLER,M & KLEIN,W (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1475.2 mg/L
    Wat Sol (Exper. database match) =  11400.00
       Exper. Ref:  MUELLER,M & KLEIN,W (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.34E-003  atm-m3/mole
   Group Method:   4.25E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.288E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (exp database)
  Log Kaw used:  -0.523  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.893
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9268
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1332  (months      )
   Biowin4 (Primary Survey Model) :   3.7100  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4403
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4544
 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):  7.12E+003 Pa (53.4 mm Hg)
  Log Koa (Koawin est  ): 2.893
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.21E-010 
       Octanol/air (Koa) model:  1.92E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.52E-008 
       Mackay model           :  3.37E-008 
       Octanol/air (Koa) model:  1.53E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8244 E-12 cm3/molecule-sec
      Half-Life =    12.974 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.45E-008 (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 = 1.125 (BCF = 13.33)
       log Kow used: 2.37 (expkow database)

 Volatilization from Water:
    Henry LC:  0.0425 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.105  hours
    Half-Life from Model Lake :      101.6  hours   (4.234 days)

 Removal In Wastewater Treatment:
    Total removal:              94.30  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.90  percent
    Total to Air:               93.37  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       44.1            311          1000       
   Water     52              1.44e+003    1000       
   Soil      3.5             2.88e+003    1000       
   Sediment  0.353           1.3e+004     0          
     Persistence Time: 162 hr


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