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Substance Name: Benzoic acid, 4-amino-3-fluoro-
RN: 455-87-8
InChIKey: JSKXHTHMCCDEGD-UHFFFAOYSA-N

Molecular Formula

  • C7-H6-F-N-O2

Molecular Weight

  • 155.127
 
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Names and Synonyms

Synonyms

  • 3-14-00-01153 (Beilstein Handbook Reference)
  • 4-Amino-3-fluorobenzoic acid
  • BRN 2717314
  • EINECS 207-250-1
  • NSC 25758

Systematic Names

  • 4-Amino-3-fluorobenzoic acid
  • Benzoic acid, 4-amino-3-fluoro-

Registry Numbers

CAS Registry Number

  • 455-87-8

System Generated Number

  • 0000455878

Structure Descriptors

InChI

1S/C7H6FNO2/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,9H2,(H,10,11)

InChIKey

JSKXHTHMCCDEGD-UHFFFAOYSA-N

Smiles

c1(cc(c(N)cc1)F)C(O)=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 100mg/kg (100mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#03056,

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 1.41 (none)   EXP
Water Solubility 4500 mg/L 25 EST
Vapor Pressure 3.17E-04 mm Hg 25 EST
Henry's Law Constant 4.47E-11 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.40E-11 cm3/molecule-sec 25 EST

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