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Substance Name: 2-Chloro-1,3,5-trinitrobenzene
RN: 88-88-0
UNII: Z4ZG7O5SZ9
InChIKey: HJRJRUMKQCMYDL-UHFFFAOYSA-N

Note

  • A hapten that generates suppressor cells capable of down-regulating the efferent phase of trinitrophenol-specific contact hypersensitivity. (Arthritis Rheum 1991 Feb;34(2):180).

Molecular Formula

  • C6-H2-Cl-N3-O6

Molecular Weight

  • 247.55
 

Classification Code

  • Mutation Data
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Names and Synonyms

Name of Substance

  • 2-Chloro-1,3,5-trinitrobenzene
  • Picryl chloride

MeSH Heading

  • Picryl chloride

Synonyms

  • 1-Chloro-2,4,6-trinitrobenzene
  • 2,4,6-Trinitro-1-chlorobenzene
  • 2,4,6-Trinitrochlorobenzene
  • 2-Chloro-1,3,5-trinitrobenzene
  • 4-05-00-00757 (Beilstein Handbook Reference)
  • AI3-08846
  • Benzene, 1-chloro-2,4,6-trinitro-
  • Benzene, 2-chloro-1,3,5-trinitro-
  • BRN 1588666
  • CCRIS 3098
  • EINECS 201-864-3
  • HSDB 5262
  • NSC 106297
  • Picryl chloride
  • Picrylchloride
  • UNII-Z4ZG7O5SZ9

Systematic Names

  • 2,4,6-Trinitrochlorobenzene
  • 2-Chloro-1,3,5-trinitrobenzene
  • Benzene, 2-chloro-1,3,5-trinitro-

Registry Numbers

CAS Registry Number

  • 88-88-0

FDA UNII

  • Z4ZG7O5SZ9

System Generated Number

  • 0000088880

Structure Descriptors

InChI

1S/C6H2ClN3O6/c7-6-4(9(13)14)1-3(8(11)12)2-5(6)10(15)16/h1-2H

InChIKey

HJRJRUMKQCMYDL-UHFFFAOYSA-N

Smiles

c1(c(c(cc(c1)[N+](=O)[O-])[N+](=O)[O-])Cl)[N+](=O)[O-]

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 83 deg C   EXP
log P (octanol-water) 2.090 (none)   EST
Water Solubility 530 mg/L 16 EXP
Vapor Pressure 3.83E-06 mm Hg 25 EST
Henry's Law Constant 2.45E-10 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 3.80E-16 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.