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Substance Name: 3-Nitrobenzaldehyde
RN: 99-61-6
UNII: G4O92KO71Z
InChIKey: ZETIVVHRRQLWFW-UHFFFAOYSA-N

Classification Code

  • Mutation Data

Molecular Formula

  • C7-H5-N-O3

Molecular Weight

  • 151.1205
 
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Names and Synonyms

Name of Substance

  • 3-Nitrobenzaldehyde

Synonyms

  • 3-Formylnitrobenzene
  • 3-Nitrobenzaldehyde
  • 5-Nitrobenzaldehyde
  • AI3-08906
  • CCRIS 1784
  • EC 202-772-6
  • EINECS 202-772-6
  • m-Nitrobenzaldehyde
  • meta-Nitrobenzaldehyde
  • NSC 5504
  • UNII-G4O92KO71Z

Systematic Names

  • 3-Nitrobenzaldehyde
  • Benzaldehyde, 3-nitro-
  • Benzaldehyde, m-nitro-
  • m-Nitrobenzaldehyde

Registry Numbers

CAS Registry Number

  • 99-61-6

FDA UNII

  • G4O92KO71Z

System Generated Number

  • 0000099616

Structure Descriptors

InChI

1S/C7H5NO3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-5H

InChIKey

ZETIVVHRRQLWFW-UHFFFAOYSA-N

Smiles

c1(cc(ccc1)C=O)[N+](=O)[O-]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD intraperitoneal > 500mg/kg (500mg/kg)   "Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. Vol. 6, Pg. 144, 1954.
mouse LD50 intravenous 180mg/kg (180mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#02435,

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 58.5 deg C   EXP
log P (octanol-water) 1.47 (none)   EXP
Water Solubility 1630 mg/L 25 EXP
Henry's Law Constant 5.30E-08 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.70E-11 cm3/molecule-sec 25 EST

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