Skip Navigation
ChemIDplus A TOXNET DATABASE LiteBrowseAdvanced

Substance Name: Benzene, 1-chloromethyl-4-nitro-
RN: 100-14-1
UNII: 3BLD9LVT3X
InChIKey: KGCNHWXDPDPSBV-UHFFFAOYSA-N

Molecular Formula

  • C7-H6-Cl-N-O2

Molecular Weight

  • 171.582
 

Classification Codes

Classification Code

  • Mutation Data

Superlist Classification Code

  • Threshold Planning Quantity (TPQ) = 500/10000 lb
* denotes mobile formatted website

Links to Resources


Search for this InChIKey on the Web

Names and Synonyms

Name of Substance

  • 4-Nitrobenzyl chloride
  • Benzene, 1-chloromethyl-4-nitro-

Synonyms

  • 1-(Chloromethyl)-4-nitrobenzene
  • 4-(Chloromethyl)nitrobenzene
  • 4-Nitrobenzyl chloride
  • alpha-Chloro-p-nitrotoluene
  • Benzene, 1-(chloromethyl)-4-nitro-
  • Benzyl chloride, 4-nitro-
  • CCRIS 2325
  • EINECS 202-822-7
  • HSDB 6323
  • NSC 9803
  • p-(Chloromethyl)nitrobenzene
  • p-Nitrobenzyl chloride
  • Toluene, alpha-chloro-p-nitro-
  • UNII-3BLD9LVT3X

Systematic Names

  • alpha-Chloro-4-nitrotoluene
  • Benzene, 1-(chloromethyl)-4-nitro-
  • p-Nitrobenzyl chloride
  • Toluene, alpha-chloro-p-nitro-

Superlist Name

  • Benzene, 1-(chloromethyl)-4-nitro-

Registry Numbers

CAS Registry Number

  • 100-14-1

FDA UNII

  • 3BLD9LVT3X

System Generated Number

  • 0000100141

Structure Descriptors

InChI

1S/C7H6ClNO2/c8-5-6-1-3-7(4-2-6)9(10)11/h1-4H,5H2

InChIKey

KGCNHWXDPDPSBV-UHFFFAOYSA-N

Smiles

c1(ccc(CCl)cc1)[N+](=O)[O-]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LCLo inhalation 280mg/m3/4H (280mg/m3)   Toxicologist. Vol. 4, Pg. 66, 1984.
rat LD50 oral 1809mg/kg (1809mg/kg)   Inhalation Toxicology. Vol. 3, Pg. 265, 1991.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 71 deg C   EXP
log P (octanol-water) 2.610 (none)   EST
Atmospheric OH Rate Constant 6.06E-13 cm3/molecule-sec 25 EST

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