ChemSpider 2D Image | 4-Chloronitrobenzene | C6H4ClNO2

4-Chloronitrobenzene

  • Molecular FormulaC6H4ClNO2
  • Average mass157.555 Da
  • Monoisotopic mass156.993057 Da
  • ChemSpider ID21106020

More details:



Featured data source



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

100-00-5 [RN]
1-Chlor-4-nitrobenzol [German] [ACD/IUPAC Name]
1-Chloro-4-nitrobenzene [ACD/IUPAC Name]
1-Chloro-4-nitro-benzene
1-Chloro-4-nitrobenzène [French] [ACD/IUPAC Name]
1-Nitro-4-chlorobenzene
4-chloro-1-nitrobenzene
4-Chloronitrobenzene [Wiki]
4-Nitro-1-chlorobenzene
4-Nitrochlorobenzene [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

45925_RIEDEL [DBID]
AI3-15387 [DBID]
AR-360/40217802 [DBID]
C14456 [DBID]
C59122_ALDRICH [DBID]
CCRIS 142 [DBID]
ghl.PDMitscherleg0.919 [DBID]
HSDB 1666 [DBID]
NCGC00090707-01 [DBID]
NSC 9792 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      light yellow crystals Oxford University Chemical Safety Data (No longer updated) More details
      Yellow, crystalline solid with a sweet odor. NIOSH CZ1050000
    • Stability:

      Stable. Combustible. Incompatible with strong oxidizing agents, hydroxides.Reacts violently with sodium methoxide in methanol. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 420 mg kg-1, IPR-RAT LD50 420 mg kg-1, SKN-RAT LD50 16000 mg kg-1, ORL-MUS LD50 650 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      1/2-28-36/37-45-61 Alfa Aesar A15396
      23/24/25-40-48/20/21/22-68-51/53 Alfa Aesar A15396
      28-36/37-45-61 Alfa Aesar A15396
      6.1 Alfa Aesar A15396
      Danger Alfa Aesar A15396
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A15396
      H301-H311-H331-H341-H351-H373-H411 Alfa Aesar A15396
      Handle as a possible carcinogen. Safety glasses, gloves, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      P260-P261-P301+P310-P361-P405-P501a Alfa Aesar A15396
      T,N Abblis Chemicals AB1002242
      Toxic/Carcinogenic/Mutagenic SynQuest 4654-5-W1, 68488
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH CZ1050000
    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH CZ1050000
    • Symptoms:

      Anoxia; unpleasant taste; anemia; methemoglobinemia; in animals: hematuria (blood in the urine); spleen, kidney, bone marrow changes; reproductive effects; [potential occupational carcinogen] NIOSH CZ1050000
    • Target Organs:

      Blood, liver, kidneys, cardiovascular system, spleen, bone marrow, reproductive system Cancer Site [in animals: vascular & liver tumors] NIOSH CZ1050000
    • Incompatibility:

      Strong oxidizers, alkalis NIOSH CZ1050000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated/Daily Remove: When wet or contaminated Change: Daily Provide: Eyewash, Quick drench NIOSH CZ1050000
    • Exposure Limits:

      NIOSH REL : Ca See Appendix A [skin] OSHA PEL : TWA 1 mg/m 3 [skin] NIOSH CZ1050000
  • Gas Chromatography
    • Retention Index (Kovats):

      1256 (estimated with error: 89) NIST Spectra mainlib_229516, replib_98672, replib_220946
    • Retention Index (Lee):

      212 (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: 100005; 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):

      1229.5 (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: 100005; 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
      1187 (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: 100005; 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
      1189 (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: 100005; 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
      1221.4 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.8 m; Column type: Packed; CAS no: 100005; 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
      1235 (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: 100005; 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
      1233.5 (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: 100005; 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
      1993.5 (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: 100005; 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

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 242.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.0±3.0 kJ/mol
Flash Point: 94.5±19.8 °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: 2.60
ACD/LogD (pH 5.5): 2.49
ACD/BCF (pH 5.5): 45.95
ACD/KOC (pH 5.5): 538.84
ACD/LogD (pH 7.4): 2.49
ACD/BCF (pH 7.4): 45.95
ACD/KOC (pH 7.4): 538.84
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

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