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Substance Name: 4-Trifluoromethylaniline
RN: 455-14-1
UNII: RQJ623MB8G
InChIKey: ODGIMMLDVSWADK-UHFFFAOYSA-N

Classification Codes

  • Drug / Therapeutic Agent
  • Mutation Data

Molecular Formula

  • C7-H6-F3-N

Molecular Weight

  • 161.125
 
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Names and Synonyms

Name of Substance

  • 4-Trifluoromethylaniline

Synonyms

  • 4-(Trifluoromethyl)aniline
  • 4-(Trifluoromethyl)benzenamine
  • 4-12-00-01982 (Beilstein Handbook Reference)
  • 4-Aminobenzotrifluoride
  • 4-Trifluoromethylaniline
  • alpha,alpha,alpha-Trifluoro-p-anisidine
  • alpha,alpha,alpha-Trifluoro-p-toluidine
  • Aniline, p-(trifluoromethyl)-
  • BRN 1564853
  • EC 207-236-5
  • EINECS 207-236-5
  • NSC 10337
  • p-Amino-alpha,alpha,alpha-trifluorotoluene
  • p-Aminobenzotrifluoride
  • p-Trifluoromethylaniline
  • Para-trifluoromethylaniline
  • UNII-RQJ623MB8G

Systematic Names

  • alpha,alpha,alpha-Trifluoro-p-toluidine
  • Benzenamine, 4-(trifluoromethyl)-
  • p-Toluidine, alpha,alpha,alpha-trifluoro-

Registry Numbers

CAS Registry Number

  • 455-14-1

FDA UNII

  • RQJ623MB8G

System Generated Number

  • 0000455141

Structure Descriptors

InChI

InChI=1S/C7H6F3N/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4H,11H2

InChIKey

ODGIMMLDVSWADK-UHFFFAOYSA-N

Smiles

Nc1ccc(cc1)C(F)(F)F

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 101mg/kg (101mg/kg)   Journal of Medicinal Chemistry. Vol. 17, Pg. 900, 1974.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 38 deg C   EXP
pKa Dissociation Constant 2.45 (none) 25 EXP
log P (octanol-water) 1.95 (none)   EXP
Water Solubility 1460 mg/L 25 EST
Vapor Pressure 0.592 mm Hg 25 EST
Henry's Law Constant 1.65E-05 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 2.16E-11 cm3/molecule-sec 25 EST

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