ChemSpider 2D Image | 2-Chlorotoluene | C7H7Cl

2-Chlorotoluene

  • Molecular FormulaC7H7Cl
  • Average mass126.584 Da
  • Monoisotopic mass126.023628 Da
  • ChemSpider ID13875281

More details:






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

1-Chlor-2-methylbenzol [German] [ACD/IUPAC Name]
1-Chloro-2-methylbenzene [ACD/IUPAC Name]
1-Chloro-2-méthylbenzène [French] [ACD/IUPAC Name]
202-424-3 [EINECS]
2-Chlorotoluene [Wiki]
95-49-8 [RN]
Benzene, 1-chloro-2-methyl- [ACD/Index Name]
BENZENE, CHLOROMETHYL-
MFCD00000562 [MDL number]
o-chlorotoluene
More...

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

2G7D0YDV9H [DBID]
XS9000000 [DBID]
111910_ALDRICH [DBID]
26530_FLUKA [DBID]
36695_RIEDEL [DBID]
47797_SUPELCO [DBID]
AI3-15912 [DBID]
BRN 1904175 [DBID]
CCRIS 7785 [DBID]
Halso 99 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless liquid with an aromatic odor. NIOSH XS9000000
    • Safety:

      10-20-51/53 Alfa Aesar B23596
      24/25-33-61 Alfa Aesar B23596
      3 Alfa Aesar B23596
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar B23596
      Flammable/Harmful SynQuest 1700-5-Z0, 67404
      H226-H332-H411 Alfa Aesar B23596
      IRRITANT Matrix Scientific 097581
      P210-P261-P280-P303+P361+P353-P403+P235-P501a Alfa Aesar B23596
      Warning Alfa Aesar B23596
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH XS9000000
    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH XS9000000
    • Symptoms:

      Irritation eyes, skin, mucous membrane; dermatitis; drowsiness, incoordination, anesthesia; cough; liver, kidney injury NIOSH XS9000000
    • Target Organs:

      Eyes, skin, respiratory system, central nervous system, liver, kidneys NIOSH XS9000000
    • Incompatibility:

      Acids, alkalis, oxidizers, reducing materials, water NIOSH XS9000000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet (flammable) Change: No recommendation Provide: Eyewash NIOSH XS9000000
    • Exposure Limits:

      NIOSH REL : TWA 50 ppm (250 mg/m 3 ) ST 75 ppm (375 mg/m 3 ) OSHA PEL ?: none NIOSH XS9000000
  • Gas Chromatography
    • Retention Index (Kovats):

      974 (estimated with error: 72) NIST Spectra mainlib_2538, replib_152309, replib_107273, replib_227848, replib_20626
      970 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 150 C; CAS no: 95498; 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
      944 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 6 ft; Column type: Packed; Start T: 100 C; CAS no: 95498; Active phase: OV-101; Substrate: Gas Chrom Q; Data type: Kovats RI; Authors: West, S.D.; Hall, R.C., Substituent contributions to the Kovats retention indices of benzene derivatives, J. Chromatogr. Sci., 13, 1975, 5-11.) NIST Spectra nist ri
      1361 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 2 m; Column type: Packed; Start T: 200 C; CAS no: 95498; Active phase: Carbowax 20M; Carrier gas: He; Substrate: Silanized white support; Data type: Kovats RI; Authors: Vernon, F.; Suratman, J.B., The retention index system applied to alkylbenzenes and monosubstituted derivatives, Chromatographia, 17(11), 1983, 600-604.) NIST Spectra nist ri
    • Retention Index (Lee):

      151 (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: 95498; 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):

      951.6 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 260 C; Start time: 5 min; CAS no: 95498; Active phase: DB-1; Carrier gas: He; Phase thickness: 3 um; Data type: Normal alkane RI; Authors: J&W Scientific, Solvent Retention Data, 2003.) NIST Spectra nist ri
      996 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 95498; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Du, X., Quantitative structure-property relationship study on analysis of retention index of organic compound in gas chromatography, Chemical World (Chinese), 42(8), 2001, 403-406.) NIST Spectra nist ri
      942.8 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 35C(4min) =>4C/min =>130C =>25C/min =>200C(5min); CAS no: 95498; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 1.2 um; Data type: Normal alkane RI; Authors: Miermans, C.J.H.; van der Velde, L.E.; Frintrop, P.C.M., Analysis of volatile organic compounds, using the purge and trap injector coupled to a gas chromatograph/ion-trap mass spectrometer: Review of the results in Dutch surface water of the Rhine, Meuse, Northern Delta Area and Westerscheldt, over the period 1992-1997, Chemosphere, 40, 2000, 39-48.) NIST Spectra nist ri
      945 (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: 95498; 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
      956 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 60 m; Column type: Capillary; Description: 40C(6min)=>5C/min=>80C=>10C/min=>200C; CAS no: 95498; Active phase: SPB-1; Carrier gas: He; Phase thickness: 5 um; Data type: Normal alkane RI; Authors: Flanagan, R.J.; Streete, P.J.; Ramsey, J.D., Volatile Substance Abuse, UNODC Technical Series, No 5, United Nations, Office on Drugs and Crime, Vienna International Centre, PO Box 500, A-1400 Vienna, Austria, 1997, 56.) NIST Spectra nist ri
      938 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 95498; 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
      985 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 95498; Active phase: OV-1; Data type: Normal alkane RI; Authors: Ramsey, J.D.; Flanagan, R.J., Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse, J. Chromatogr., 240, 1982, 423-444.) NIST Spectra nist ri
      952 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 100 C; CAS no: 95498; Active phase: E-301; Carrier gas: N2; Data type: Normal alkane RI; Authors: Bermejo, J.; Moinelo, S.R.; Suarez Canga, C., Calculo de indices de retencion a patir de DI y de la polaridad de la fase, Calculo de indices de retencion a patir de DI y de la polaridad de la fase, Instituto Nacional del Carbon y sus Derivados "Francisco Pintado Fe" (INCAR), La Corredoria, Oviedo, Espana, 1980, 13.) NIST Spectra nist ri
      989 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column length: 30 m; Column type: Capillary; CAS no: 95498; Active phase: DB-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Sorimachi, J.; Tanabe, A.; Mitobe, H.; Kuniaki, K.; Masaaki, S., Programmed temperature retention indices for volatile organic compounds on headspace GC/MS analysis, Niigata-ken Eisei Kogai Kenkyusho Nenpo, 11, 1995, 75-79.) NIST Spectra nist ri
      955 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 50 C; End T: 250 C; End time: 12 min; Start time: 2 min; CAS no: 95498; Active phase: SE-54; Carrier gas: He; Data type: Normal alkane RI; Authors: Harland, B.J.; Cumming, R.I.; Gillings, E., The Kovats indexes of some organic micropollutants on an SE54 capillary column, EUR, I Org. Micropollut. Aquat. Environ., EUR 10388, 1986, 123-127.) NIST Spectra nist ri
      940 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 100 C; CAS no: 95498; Active phase: Squalane; Carrier gas: N2; Data type: Normal alkane RI; Authors: Bermejo, J.; Moinelo, S.R.; Suarez Canga, C., Calculo de indices de retencion a patir de DI y de la polaridad de la fase, Calculo de indices de retencion a patir de DI y de la polaridad de la fase, Instituto Nacional del Carbon y sus Derivados "Francisco Pintado Fe" (INCAR), La Corredoria, Oviedo, Espana, 1980, 13.) NIST Spectra nist ri
      1337.3 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 230 C; Start time: 7 min; CAS no: 95498; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: J&W Scientific, Solvent Retention Data, 2003.) NIST Spectra nist ri
      1288 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 95498; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Ramsey, J.D.; Flanagan, R.J., Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse, J. Chromatogr., 240, 1982, 423-444.) NIST Spectra nist ri
    • Retention Index (Linear):

      926.1 (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: 95498; 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
      933.6 (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: 95498; 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
      932 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 30 C; End T: 220 C; CAS no: 95498; Active phase: Petrocol DH; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: White, C.M.; Hackett, J.; Anderson, R.R.; Kail, S.; Spock, P.S., Linear temperature programmed retention indices of gasoline range hydrocarbons and chlorinated hydrocarbons on cross-linked polydimethylsiloxane, J. Hi. Res. Chromatogr., 15, 1992, 105-120.) 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: 156.2±9.0 °C at 760 mmHg
Vapour Pressure: 3.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.7±3.0 kJ/mol
Flash Point: 47.2±0.0 °C
Index of Refraction: 1.524
Molar Refractivity: 36.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.27
ACD/LogD (pH 5.5): 3.27
ACD/BCF (pH 5.5): 178.49
ACD/KOC (pH 5.5): 1423.33
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 178.49
ACD/KOC (pH 7.4): 1423.33
Polar Surface Area: 0 Å2
Polarizability: 14.3±0.5 10-24cm3
Surface Tension: 32.4±3.0 dyne/cm
Molar Volume: 117.7±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) =  3.18
    Log Kow (Exper. database match) =  3.42
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  161.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -27.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.63  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -35.6 deg C
    BP  (exp database):  159 deg C
    VP  (exp database):  3.43E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  113.8
       log Kow used: 3.42 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  374 mg/L (25 deg C)
        Exper. Ref:  VALVANI,SC ET AL. (1981)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  131.57 mg/L
    Wat Sol (Exper. database match) =  374.00
       Exper. Ref:  VALVANI,SC ET AL. (1981)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.41E-003  atm-m3/mole
   Group Method:   4.88E-003  atm-m3/mole
   Exper Database: 3.57E-03  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.849E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (exp database)
  Log Kaw used:  -0.836  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.256
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5595
   Biowin2 (Non-Linear Model)     :   0.4434
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6380  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4312  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4161
   Biowin6 (MITI Non-Linear Model):   0.3635
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3197
 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):  457 Pa (3.43 mm Hg)
  Log Koa (Koawin est  ): 4.256
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.56E-009 
       Octanol/air (Koa) model:  4.43E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.37E-007 
       Mackay model           :  5.25E-007 
       Octanol/air (Koa) model:  3.54E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.8174 E-12 cm3/molecule-sec
      Half-Life =     5.885 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    70.623 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.81E-007 (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 = 1.933 (BCF = 85.78)
       log Kow used: 3.42 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00357 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.333  hours
    Half-Life from Model Lake :      108.9  hours   (4.537 days)

 Removal In Wastewater Treatment:
    Total removal:              61.68  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     8.13  percent
    Total to Air:               53.46  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       9.91            141          1000       
   Water     16.9            900          1000       
   Soil      72.2            1.8e+003     1000       
   Sediment  1.01            8.1e+003     0          
     Persistence Time: 487 hr




                    

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