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Substance Name: 3-Trifluoromethylbenzoate
RN: 454-92-2
UNII: 930H336M90
InChIKey: FQXQBFUUVCDIRK-UHFFFAOYSA-N

Molecular Formula

  • C8-H5-F3-O2

Molecular Weight

  • 190.12
 
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Names and Synonyms

Name of Substance

  • 3-Trifluoromethylbenzoate

Synonyms

  • 3-(Trifluoromethyl)benzoic acid
  • EINECS 207-230-2
  • NSC 43025
  • UNII-930H336M90

Systematic Names

  • alpha,alpha,alpha-Trifluoro-m-toluic acid
  • Benzoic acid, 3-(trifluoromethyl)- (9CI)
  • m-Toluic acid, alpha,alpha,alpha-trifluoro- (8CI)

Registry Numbers

CAS Registry Number

  • 454-92-2

FDA UNII

  • 930H336M90

Related Registry Numbers

  • 63980-13-2 (thallium salt)
  • 69226-41-1 (hydrochloride salt)

System Generated Number

  • 0000454922

Structure Descriptors

InChI

1S/C8H5F3O2/c9-8(10,11)6-3-1-2-5(4-6)7(12)13/h1-4H,(H,12,13)

InChIKey

FQXQBFUUVCDIRK-UHFFFAOYSA-N

Smiles

c1(cc(ccc1)C(O)=O)C(F)(F)F

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 105.5 deg C   EXP
Boiling Point 238.5 deg C   EXP
log P (octanol-water) 2.95 (none)   EXP
Water Solubility 149 mg/L 25 EST
Vapor Pressure 9.87E-03 mm Hg 25 EST
Henry's Law Constant 9.42E-07 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 6.65E-13 cm3/molecule-sec 25 EST

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