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Substance Name: Octafluorotoluene
RN: 434-64-0
InChIKey: USPWUOFNOTUBAD-UHFFFAOYSA-N

Note

  • Derivatizing agent for steroids in human plasma.

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C7-F8

Molecular Weight

  • 236.061
 
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Names and Synonyms

Name of Substance

  • Octafluorotoluene

Synonyms

  • (Trifluoromethyl)pentafluorobenzene
  • EINECS 207-104-7
  • NSC 88302
  • Octafluorotoluene
  • Pentafluorobenzotrifluoride
  • Perfluorotoluene

Systematic Names

  • Benzene, 1,2,3,4,5-pentafluoro-6-(trifluoromethyl)-
  • Benzene, pentafluoro(trifluoromethyl)-
  • Perfluorotoluene
  • Toluene, octafluoro-

Registry Numbers

CAS Registry Number

  • 434-64-0

System Generated Number

  • 0000434640

Structure Descriptors

InChI

1S/C7F8/c8-2-1(7(13,14)15)3(9)5(11)6(12)4(2)10

InChIKey

USPWUOFNOTUBAD-UHFFFAOYSA-N

Smiles

c1(c(c(c(F)c(c1F)F)F)F)C(F)(F)F

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LCLo inhalation 5000ppm/10M (5000ppm)   Anaesthesia. Vol. 19, Pg. 167, 1964.
rat LC50 inhalation 1141ppm/1H (1141ppm) BRAIN AND COVERINGS: RECORDINGS FROM SPECIFIC AREAS OF CNS

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD
National Technical Information Service. Vol. PB81-156911,

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point -6.56E+01 deg C   EXP
Boiling Point 104.5 deg C   EXP
log P (octanol-water) 3.960 (none)   EST
Water Solubility 11.8 mg/L 25 EST
Vapor Pressure 29 mm Hg 25 EXP
Henry's Law Constant 0.101 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 8.78E-14 cm3/molecule-sec 25 EST

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