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Substance Name: 3-trifluoromethylphenol
RN: 98-17-9
InChIKey: UGEJOEBBMPOJMT-UHFFFAOYSA-N

Molecular Formula

  • C7-H5-F3-O

Molecular Weight

  • 162.1095
 
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Names and Synonyms

Name of Substance

  • 3-trifluoromethylphenol

Synonyms

  • 3-(Trifluoromethyl)phenol
  • 3-Hydroxybenzotrifluoride
  • alpha,alpha,alpha-Trifluoro-m-cresol
  • EC 202-645-5
  • EINECS 202-645-5
  • m-(Trifluoromethyl)phenol
  • m-Hydroxybenzotrifluoride
  • NSC 9884

Systematic Names

  • alpha,alpha,alpha-Trifluoro-m-cresol
  • m-Cresol, alpha,alpha,alpha-trifluoro-
  • Phenol, 3-(trifluoromethyl)-

Registry Numbers

CAS Registry Number

  • 98-17-9

System Generated Number

  • 0000098179

Structure Descriptors

InChI

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

InChIKey

UGEJOEBBMPOJMT-UHFFFAOYSA-N

Smiles

c1cc(cc(c1)O)C(F)(F)F

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 intravenous 57mg/kg (57mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD
Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 38, Pg. 570, 1949.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point -1.80E+00 deg C   EXP
Boiling Point 178 deg C   EXP
pKa Dissociation Constant 8.95 (none) 25 EXP
log P (octanol-water) 2.95 (none)   EXP
Water Solubility 770 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 5.18E-12 cm3/molecule-sec 25 EST

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