ChemSpider 2D Image | 1,2-Dichloro-4-nitrobenzene | C6H3Cl2NO2

1,2-Dichloro-4-nitrobenzene

  • Molecular FormulaC6H3Cl2NO2
  • Average mass191.999 Da
  • Monoisotopic mass190.954086 Da
  • ChemSpider ID21106095

More details:



Featured data source



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

1,2-Dichlor-4-nitrobenzol [German] [ACD/IUPAC Name]
1,2-Dichloro-4-nitrobenzene [ACD/IUPAC Name] [Wiki]
1,2-Dichloro-4-nitrobenzène [French] [ACD/IUPAC Name]
3,4-Dichloronitrobenzene
99-54-7 [RN]
Benzene, 1,2-dichloro-4-nitro- [ACD/Index Name]
1,2-Dichloro-4-nitro-benzene
1,2-dicloro-4-nitrobenzeno [Portuguese]
1-Nitro-3,4-dichlorobenzene
202-764-2 [EINECS]
More...

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

35831_RIEDEL [DBID]
36050_FLUKA [DBID]
D68800_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless to yellow crystals or beige powder Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

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 Oxford University Chemical Safety Data (No longer updated) More details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

      ORL-RAT LD50 953 mg kg-1, ORL-MUS LD50 1384 mg kg-1, IPR-MUS LD50 400 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      22-68-51/53 Alfa Aesar A10620
      36/37-61 Alfa Aesar A10620
      9 Alfa Aesar A10620
      GHS07 Biosynth W-100033
      H302; H317; H319 Biosynth W-100033
      H341-H302-H411 Alfa Aesar A10620
      Irritant SynQuest 4654-5-19
      P280; P305+P351+P338 Biosynth W-100033
      P280h-P273 Alfa Aesar A10620
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A10620
      Warning Biosynth W-100033
      WARNING: Harmful through skin absorbtion or ingestion. Alfa Aesar A10620
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A10620
  • Gas Chromatography
    • Retention Index (Kovats):

      1436 (estimated with error: 89) NIST Spectra mainlib_290689, replib_229336
    • Retention Index (Normal Alkane):

      1353.6 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.8 m; Column type: Packed; CAS no: 99547; 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
      1390.7 (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: 99547; 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
      1381.4 (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: 99547; 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: 1.5±0.1 g/cm3
Boiling Point: 255.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.3±3.0 kJ/mol
Flash Point: 123.9±0.0 °C
Index of Refraction: 1.596
Molar Refractivity: 42.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.16
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 139.43
ACD/KOC (pH 5.5): 1192.72
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 139.43
ACD/KOC (pH 7.4): 1192.72
Polar Surface Area: 46 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 51.0±3.0 dyne/cm
Molar Volume: 125.2±3.0 cm3

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