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Substance Name: 3-(Trifluoromethyl)phenyl isocyanate
RN: 329-01-1
UNII: QPS7LLZ6XM
InChIKey: SXJYSIBLFGQAND-UHFFFAOYSA-N

Molecular Formula

  • C8-H4-F3-N-O

Molecular Weight

  • 187.12
 
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Names and Synonyms

Name of Substance

  • 3-(Trifluoromethyl)phenyl isocyanate

Synonyms

  • (alpha,alpha,alpha-Trifluoro-m-tolyl) isocyanate
  • 1-Isocyanato-3-(trifluoromethyl)benzene
  • 3-Trifluoromethylphenyl isocyanate
  • 4-12-00-01848 (Beilstein Handbook Reference)
  • BRN 0744880
  • EC 206-341-3
  • EINECS 206-341-3
  • Isocyanobenzotrifluoride
  • UNII-QPS7LLZ6XM

Systematic Names

  • alpha,alpha,alpha-Trifluoro-3-tolyl isocyanate
  • Benzene, 1-isocyanato-3-(trifluoromethyl)-
  • Isocyanic acid, (m-trifluoromethylphenyl) ester

Superlist Name

  • Isocyanic acid, alpha,alpha,alpha-trifluoro-m-tolyl ester

Registry Numbers

CAS Registry Number

  • 329-01-1

FDA UNII

  • QPS7LLZ6XM

System Generated Number

  • 0000329011

Structure Descriptors

InChI

1S/C8H4F3NO/c9-8(10,11)6-2-1-3-7(4-6)12-5-13/h1-4H

InChIKey

SXJYSIBLFGQAND-UHFFFAOYSA-N

Smiles

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

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
guinea pig LD50 oral 478mg/kg (478mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

LUNGS, THORAX, OR RESPIRATION: CYANOSIS

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD
Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 20(3), Pg. 53, 1976.
mouse LC50 inhalation 3300mg/m3 (3300mg/m3) LUNGS, THORAX, OR RESPIRATION: CYANOSIS

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)
Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 20(3), Pg. 53, 1976.
mouse LD50 intraperitoneal 871mg/kg (871mg/kg)   Cancer Research. Vol. 39, Pg. 2204, 1979.
mouse LD50 oral 975mg/kg (975mg/kg) LUNGS, THORAX, OR RESPIRATION: CYANOSIS

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD
Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 20(3), Pg. 53, 1976.
rat LCLo inhalation 328mg/m3/1H (328mg/m3) LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES

SENSE ORGANS AND SPECIAL SENSES: DEVIATED NASAL SEPTUM: OLFACTION

GASTROINTESTINAL: OTHER CHANGES
National Technical Information Service. Vol. OTS0535360,
rat LD50 oral 975mg/kg (975mg/kg) LUNGS, THORAX, OR RESPIRATION: CYANOSIS

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)
Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 20(3), Pg. 53, 1976.