1-[3-(trifluoromethyl)phenyl]ethan-1-amine

• ChemBase ID: 97393
• Molecular Formular: C9H10F3N
• Molecular Mass: 189.1776096
• Monoisotopic Mass: 189.07653399
• SMILES: FC(c1cc(ccc1)C(C)N)(F)F
• Canonical SMILES: CC(c1cccc(c1)C(F)(F)F)N
• InChI: InChI=1S/C9H10F3N/c1-6(13)7-3-2-4-8(5-7)9(10,11)12/h2-6H,13H2,1H3
• InChIKey: ODZXRBRYQGYVJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(trifluoromethyl)phenyl]ethan-1-amine
• IUPAC Traditional name: 1-[3-(trifluoromethyl)phenyl]ethanamine
• Synonyms: 1-[3-(Trifluoromethyl)phenyl]ethylamine; 3-(1-Aminoethyl)benzotrifluoride; alpha-Methyl-3-(trifluoromethyl)benzylamine 98%; 1-[3-(trifluoromethyl)phenyl]ethanamine

Database IDs

• CAS Number: 59382-36-4
• MDL Number: MFCD04038877
• PubChem SID: 162084002
• PubChem CID: 2782448

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.6051257
• LogD (pH = 7.4): 0.2376185
• Log P: 2.3934379
• Molar Refractivity: 44.9239 cm^3
• Polarizability: 16.59493 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 191°C
• Boiling Point: 69.4-70.8°C/45mm
• Flash Point: 72°C
• Hydrophobicity(logP): 2.286

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%