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Substance Name: 2-Bromobenzoate
RN: 88-65-3
UNII: AZ789TZS4L
InChIKey: XRXMNWGCKISMOH-UHFFFAOYSA-N

Molecular Formula

  • C7-H5-Br-O2

Molecular Weight

  • 201.0185
 
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Names and Synonyms

Name of Substance

  • 2-Bromobenzoate

Synonyms

  • 2-Bromobenzoic acid
  • 4-27-00-07537 (Beilstein Handbook Reference)
  • AI3-03699
  • Benzoic acid, 2-bromo-
  • BRN 0971266
  • EINECS 201-848-6
  • NSC 6976
  • o-Bromobenzoic acid
  • UNII-AZ789TZS4L

Systematic Names

  • 2-Bromobenzoic acid
  • Benzoic acid, 2-bromo-
  • Benzoic acid, o-bromo-

Registry Numbers

CAS Registry Number

  • 88-65-3

FDA UNII

  • AZ789TZS4L

System Generated Number

  • 0000088653

Structure Descriptors

InChI

1S/C7H5BrO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)

InChIKey

XRXMNWGCKISMOH-UHFFFAOYSA-N

Smiles

c1ccc(c(c1)C(=O)O)Br

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD oral > 500mg/kg (500mg/kg)   National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. Vol. 5, Pg. 7, 1953.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 150 deg C   EXP
pKa Dissociation Constant 2.88 (none) 20 EXP
log P (octanol-water) 2.2 (none)   EXP
Water Solubility 1860 mg/L 25 EXP
Vapor Pressure 8.27E-04 mm Hg 25 EST
Henry's Law Constant 4.32E-08 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 9.74E-13 cm3/molecule-sec 25 EST

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