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Substance Name: Benzotrifluoride
RN: 98-08-8
UNII: 49R6421K89
InChIKey: GETTZEONDQJALK-UHFFFAOYSA-N

Molecular Formula

  • C7-H5-F3

Molecular Weight

  • 146.111
 
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Names and Synonyms

Name of Substance

  • Benzotrifluoride

Synonyms

  • (Trifluoromethyl)benzene
  • 4-05-00-00802 (Beilstein Handbook Reference)
  • AI3-14870
  • alpha,alpha,alpha-Trifluorotoluene
  • Benzene, (trifluoromethyl)-
  • Benzenyl fluoride
  • Benzotrifluoride
  • Benzylidyne fluoride
  • BRN 1906908
  • CCRIS 2808
  • EINECS 202-635-0
  • HSDB 2077
  • NSC 8038
  • Phenylfluoroform
  • Toluene trifluoride
  • Toluene, alpha,alpha,alpha-trifluoro-
  • Trifluoromethylbenzene
  • UNII-49R6421K89
  • USAF MA-16

Systematic Names

  • alpha,alpha,alpha-Trifluorotoluene
  • Benzene, (trifluoromethyl)-
  • Benzotrifluoride
  • Toluene, alpha,alpha,alpha-trifluoro-

Superlist Names

  • (Trifluoromethyl)benzene
  • Benzene, (trifluoromethyl)-
  • Benzotrifluoride
  • Benzotrifluoride [UN2338] [Flammable liquid]
  • UN2338

Registry Numbers

CAS Registry Number

  • 98-08-8

FDA UNII

  • 49R6421K89

System Generated Number

  • 0000098088

Structure Descriptors

InChI

1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H

InChIKey

GETTZEONDQJALK-UHFFFAOYSA-N

Smiles

c1(ccccc1)C(F)(F)F

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
frog LDLo subcutaneous 870mg/kg (870mg/kg) AUTONOMIC NERVOUS SYSTEM: OTHER (DIRECT) PARASYMPATHOMIMETIC Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 130, Pg. 250, 1928.
mammal (species unspecified) LC50 inhalation 92gm/m3 (92000mg/m3)   Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 30(3), Pg. 6, 1986.
mouse LC50 inhalation 92240mg/m3/2H (92240mg/m3)   "Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 25, 1982.
mouse LD50 intraperitoneal 100mg/kg (100mg/kg)   National Technical Information Service. Vol. AD277-689,
mouse LD50 oral 10000mg/kg (10000mg/kg) BEHAVIORAL: GENERAL ANESTHETIC

BEHAVIORAL: EXCITEMENT

BEHAVIORAL: MUSCLE WEAKNESS
Toksikologiya Novykh Promyshlennykh Khimicheskikh Veshchestv. Toxicology of New Industrial Chemical Substances. For English translation, see TNICS*. Vol. 10, Pg. 131, 1968.
rat LC50 inhalation 70810mg/m3/4H (70810mg/m3)   "Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 25, 1982.
rat LD50 oral 15gm/kg (15000mg/kg) BEHAVIORAL: MUSCLE WEAKNESS

BEHAVIORAL: EXCITEMENT

BEHAVIORAL: GENERAL ANESTHETIC
Toksikologiya Novykh Promyshlennykh Khimicheskikh Veshchestv. Toxicology of New Industrial Chemical Substances. For English translation, see TNICS*. Vol. 10, Pg. 131, 1968.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point -2.91E+01 deg C   EXP
Boiling Point 102.1 deg C   EXP
log P (octanol-water) 3.01 (none)   EXP
Water Solubility 140 mg/L 25 EXP
Vapor Pressure 38.8 mm Hg 25 EXP
Henry's Law Constant 0.017 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 4.60E-13 cm3/molecule-sec 25 EXP

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