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Substance Name: 4-Trifluoromethylphenol
RN: 402-45-9
InChIKey: BAYGVMXZJBFEMB-UHFFFAOYSA-N

Note

  • Metabolite of fluoxetine.

Molecular Formula

  • C7-H5-F3-O

Molecular Weight

  • 162.109
 
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Names and Synonyms

Name of Substance

  • 4-Trifluoromethylphenol

Synonyms

  • 4-(Trifluoromethyl)phenol
  • AI3-26185
  • EINECS 206-945-7
  • NSC 88303

Systematic Names

  • alpha,alpha,alpha-Trifluoro-p-cresol
  • Phenol, 4-(trifluoromethyl)-

Registry Numbers

CAS Registry Number

  • 402-45-9

System Generated Number

  • 0000402459

Structure Descriptors

InChI

1S/C7H5F3O/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4,11H

InChIKey

BAYGVMXZJBFEMB-UHFFFAOYSA-N

Smiles

Oc1ccc(C(F)(F)F)cc1

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 46 deg C   EXP
pKa Dissociation Constant 8.675 (none) 25 EXP
log P (octanol-water) 2.82 (none)   EXP
Water Solubility 994 mg/L 25 EST
Vapor Pressure 0.668 mm Hg 25 EST
Henry's Law Constant 4.87E-06 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 6.84E-12 cm3/molecule-sec 25 EST

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