ChemSpider 2D Image | 4-Chloroaniline | C6H6ClN

4-Chloroaniline

  • Molecular FormulaC6H6ClN
  • Average mass127.572 Da
  • Monoisotopic mass127.018875 Da
  • ChemSpider ID13869339

More details:

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

106-47-8 [RN]
1-Amino-4-chlorobenzene
203-401-0 [EINECS]
471359 [Beilstein]
4-Chloranilin [German] [ACD/IUPAC Name]
4-Chloroaniline [ACD/IUPAC Name]
4-Chloroaniline [French] [ACD/IUPAC Name]
4-Chlorobenzenamine
Benzenamine, 4-chloro- [ACD/Index Name]
ZR DG [WLN]
More...

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

BX0700000 [DBID]
Z553SGH315 [DBID]
23347_FLUKA [DBID]
35823_RIEDEL [DBID]
442410U_SUPELCO [DBID]
477222_ALDRICH [DBID]
C22415_ALDRICH [DBID]
CCRIS 4693 [DBID]
MFCD00007835 [DBID] [MDL number]
NCI-C02039 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Appearance:

      white or pale yellow solid OU Chemical Safety Data (No longer updated) More details

    • Stability:

      Stable. Combustible. Incompatible with strong oxidizing agents,acids, acid chlorides, acid anhydrides, chloroformates, nitrous acid.May be light sensitive. OU Chemical Safety Data (No longer updated) More details

    • Toxicity:

      ORL-RAT LD50 310 mg kg-1, ORL-MUS LD50 100 mg kg-1, ORL-GPG LD50 350 mg kg-1, IPR-RAT LD50 420 mg kg-1 OU Chemical Safety Data (No longer updated) More details

    • Safety:

      45-23/24/25-43-50/53 Alfa Aesar A12879
      53-45-60-61 Alfa Aesar A12879
      6.1 Alfa Aesar A12879
      Danger Alfa Aesar A12879
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A12879
      Gloves, safety glasses, adequate ventilation. OU Chemical Safety Data (No longer updated) More details
      H301-H311-H331-H350-H400-H410-H317 Alfa Aesar A12879
      P261-P280-P301+P310-P361-P405-P501a Alfa Aesar A12879

    • Chemical Class:

      A chloroaniline in which the chloro atom is <ital>para</ital> to the aniline amino group. ChEBI CHEBI:20331
      A chloroaniline in which the chloro atom is para to the aniline amino group. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:20331, CHEBI:20331
  • Gas Chromatography

    • Retention Index (Kovats):

      1172 (estimated with error: 89) NIST Spectra mainlib_291216, replib_372300, replib_98673, replib_228879
      1204 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 180 C; CAS no: 106478; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb A AW; Data type: Kovats RI; Authors: Oszczapowicz, J.; Osek, J.; Ciszkowski, K.; Krawczyk, W.; Ostrowski, M., Retention Indices of Dimethylbenzamidines and Benzylideneamines on a Non-Polar Column, J. Chromatogr., 330, 1985, 79-85., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 180 C; CAS no: 106478; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W AW; Data type: Kovats RI; Authors: Oszczapowicz, J.; Osek, J.; Dolecka, E., Retention indices of dimethylformamidines, dimethylacetamidines and tetramethylguanidines on a non-polar column, J. Chromatogr., 315, 1984, 95-100.) NIST Spectra nist ri

    • Retention Index (Lee):

      202.8 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 40 C; End T: 285 C; End time: 29.5 min; Start time: 3 min; CAS no: 106478; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Donnelly, J.R.; Abdel-Hamid, M.S.; Jeter, J.L.; Gurka, D.F., Application of gas chromatographic retention properties to the identification of environmental contaminants, J. Chromatogr., 642, 1993, 409-415.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1159 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; CAS no: 106478; Active phase: SPB-1; Data type: Normal alkane RI; Authors: Vezzani, S.; Moretti, P.; Castello, G., Fast and Accurate Method for the Automatic Prediction of Programmed-Temperature Retention Times, J. Chromatogr. A, 677, 1994, 331-343.) NIST Spectra nist ri
      1157 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 106478; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri
      1200.9 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(2min) =>3C/min =>175C (4min) => 3C/min => 240C => 7C/min=>320C(10min); CAS no: 106478; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lacorte, S.; Guiffard, I.; Fraisse, D.; Barcelo, D., Broad spectrum analysis of 109 priority compounds listed in the 76/464/CEE council directive using solid-phase extraction and GC/EI/MS, Anal. Chem., 72, 2000, 1430-1440.) NIST Spectra nist ri
      1206.7 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 100C(1min) => 30C/min=> 150C(2min) => 3C/min=> 205C => 10C/min =>260C(29min); CAS no: 106478; Active phase: SE-54; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Stan, H.-J., Pesticide residue analysis in foodstuffs applying capillary gas chromatography with mass spectrometric detection State-of-the-art use of modified DFG-multimethod S19 and automated data evaluation, J. Chromatogr. A, 892, 2000, 347-377.) NIST Spectra nist ri
      1224.9 (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: 10 K/min; Start T: 40 C; End T: 300 C; End time: 4 min; Start time: 5 min; CAS no: 106478; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.5 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
      1198 (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: 106478; 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

    • Retention Index (Linear):

      1201 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Description: 50C(2min)=>(20C/min)=>120C=>(7C/min)=>310C(10min); CAS no: 106478; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: He; Phase thickness: 0.52 um; Data type: Linear RI; Authors: Yasuhara, A.; Shiraishi, H.; Nishikawa, M.; Yamamoto, T.; Uehiro, T.; Nakasugi, O.; Okumura, T.; Kenmotsu, K.; Fukui, H.; Nagase, M.; Ono, Y.; Kawagoshi, Y.; Baba, K.; Noma, Y., Determination of organic components in leachates from hazardous waste disposal sites in Japan by gas chromatography-mass spectrometry, J. Chromatogr. A, 774, 1997, 321-332.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 232.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.9±3.0 kJ/mol
Flash Point: 89.5±19.8 °C
Index of Refraction: 1.598
Molar Refractivity: 35.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.76
ACD/LogD (pH 5.5): 1.78
ACD/BCF (pH 5.5): 13.17
ACD/KOC (pH 5.5): 218.54
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 13.55
ACD/KOC (pH 7.4): 224.85
Polar Surface Area: 26 Å2
Polarizability: 14.0±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 103.7±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) =  1.72
    Log Kow (Exper. database match) =  1.83
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  216.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0237  (Modified Grain method)
    MP  (exp database):  72.5 deg C
    BP  (exp database):  232 deg C
    VP  (exp database):  2.70E-02 mm Hg at 26 deg C
    Subcooled liquid VP: 0.0796 mm Hg (26 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2572
       log Kow used: 1.83 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3900 mg/L (25 deg C)
        Exper. Ref:  KILZER,L ET AL. (1979)  @2ND

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5232.4 mg/L
    Wat Sol (Exper. database match) =  3900.00
       Exper. Ref:  KILZER,L ET AL. (1979)  @2ND

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-006  atm-m3/mole
   Group Method:   1.86E-006  atm-m3/mole
   Exper Database: 1.16E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.547E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.83  (exp database)
  Log Kaw used:  -4.324  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  6.154
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2706
   Biowin2 (Non-Linear Model)     :   0.0615
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5757  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3900  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2140
   Biowin6 (MITI Non-Linear Model):   0.1070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2257
 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):  10.6 Pa (0.0796 mm Hg)
  Log Koa (Koawin est  ): 6.154
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.83E-007 
       Octanol/air (Koa) model:  3.5E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.02E-005 
       Mackay model           :  2.26E-005 
       Octanol/air (Koa) model:  2.8E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.4297 E-12 cm3/molecule-sec
      Half-Life =     0.340 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.084 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.64E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  72.53
      Log Koc:  1.861 

 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 = 0.709 (BCF = 5.118)
       log Kow used: 1.83 (expkow database)

 Volatilization from Water:
    Henry LC:  1.16E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      571.2  hours   (23.8 days)
    Half-Life from Model Lake :       6326  hours   (263.6 days)

 Removal In Wastewater Treatment:
    Total removal:               2.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.376           5.97         1000       
   Water     34.6            900          1000       
   Soil      64.9            1.8e+003     1000       
   Sediment  0.112           8.1e+003     0          
     Persistence Time: 748 hr

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