ChemSpider 2D Image | 3-Nitrochlorobenzene | C6H4ClNO2

3-Nitrochlorobenzene

  • Molecular FormulaC6H4ClNO2
  • Average mass157.555 Da
  • Monoisotopic mass156.993057 Da
  • ChemSpider ID21106013

More details:






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

121-73-3 [RN]
1-Chlor-3-nitrobenzol [German] [ACD/IUPAC Name]
1-Chloro-3-nitrobenzene [ACD/IUPAC Name]
1-Chloro-3-nitro-benzene
1-Chloro-3-nitrobenzène [French] [ACD/IUPAC Name]
1-Nitro-3-chlorobenzene
204-496-1 [EINECS]
3-Chloro-1-nitrobenzene
3-Chloronitrobenzene
3-Nitrochlorobenzene [Wiki]
More...

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

218758_ALDRICH [DBID]
25480_FLUKA [DBID]
45957_RIEDEL [DBID]
AI3-15386 [DBID]
CCRIS 3094 [DBID]
CCRIS 4693 [DBID]
ghl.PDMitscherleg0.940 [DBID]
HSDB 1323 [DBID]
NCGC00091171-01 [DBID]
NSC 5502 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Brown Solid Novochemy [NC-30639]
      Moist tan or pale yellow crystalline solid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong oxidizing agents, strong acids, strong reducing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 420 mg kg-1 , ORL-MUS LD50 380 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      20/21/36/37/39 Novochemy [NC-30639]
      21/22-33-51/53 Alfa Aesar B23423
      28-36/37-61 Alfa Aesar B23423
      36/37/38 Novochemy [NC-30639]
      6.1 Alfa Aesar B23423
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar B23423
      GHS07; GHS09 Novochemy [NC-30639]
      H332; H403 Novochemy [NC-30639]
      H373-H302-H312-H411 Alfa Aesar B23423
      P260-P280-P301+P312-P312-P363-P501a Alfa Aesar B23423
      P332+P313; P305+P351+P338 Novochemy [NC-30639]
      R52/53 Novochemy [NC-30639]
      Safety glasses and gloves. Good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar B23423
      Warning Novochemy [NC-30639]
  • Gas Chromatography
    • Retention Index (Kovats):

      1256 (estimated with error: 89) NIST Spectra mainlib_229144, replib_220954, replib_291150
    • Retention Index (Lee):

      210 (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: 121733; 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):

      1179 (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: 121733; 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
      1204.6 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.8 m; Column type: Packed; CAS no: 121733; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Yurawecz, M.P.; Puma, B.J., Gas chromatographic determination of electron capture sensitive volatile industrial chemical residues in foods, using AOAC pesticide multiresidue extraction and cleanup procedures, J. Ass. Offic. Anal. Chem, 69(1), 1986, 80-86.) NIST Spectra nist ri
      1225.3 (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: 121733; 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
      1187 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Description: 1 min at 120 0C; 120 - 200 0C at 3 deg/min; 200 0C for 2 min; 200 - 250 0C at 8 deg/min; 250 0C for 4 min; CAS no: 121733; Active phase: DB-5; Carrier gas: He; Phase thickness: 1.5 um; Data type: Normal alkane RI; Authors: Lopez-Avila, V.; Benedicto, J.; Baldin, E.; Beckert, W.F., Analysis of classes of compound of environmental concern: I. Nitroaromatic compounds, J. Hi. Res. Chromatogr., 14, 1991, 601-607.) NIST Spectra nist ri
      1224 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Description: 1 min at 120 0C; 120 - 200 0C at 3 deg/min; 200 0C for 2 min; 200 - 250 0C at 8 deg/min; 250 0C for 4 min; CAS no: 121733; Active phase: DB-5; Carrier gas: He; Phase thickness: 1.5 um; Data type: Normal alkane RI; Authors: Lopez-Avila, V.; Benedicto, J.; Baldin, E.; Beckert, W.F., Analysis of classes of compound of environmental concern: I. Nitroaromatic compounds, J. Hi. Res. Chromatogr., 14, 1991, 601-607.) 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: 236.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.4±3.0 kJ/mol
Flash Point: 103.3±0.0 °C
Index of Refraction: 1.580
Molar Refractivity: 37.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.64
ACD/LogD (pH 5.5): 2.50
ACD/BCF (pH 5.5): 46.59
ACD/KOC (pH 5.5): 544.23
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 46.59
ACD/KOC (pH 7.4): 544.23
Polar Surface Area: 46 Å2
Polarizability: 14.9±0.5 10-24cm3
Surface Tension: 48.4±3.0 dyne/cm
Molar Volume: 113.2±3.0 cm3

Click to predict properties on the Chemicalize site





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