3-(trifluoromethyl)aniline hydrochloride

• ChemBase ID: 289403
• Molecular Formular: C7H7ClF3N
• Molecular Mass: 197.5853896
• Monoisotopic Mass: 197.02191157
• SMILES: Cl.Nc1cc(ccc1)C(F)(F)F
• Canonical SMILES: Nc1cccc(c1)C(F)(F)F.Cl
• InChI: InChI=1S/C7H6F3N.ClH/c8-7(9,10)5-2-1-3-6(11)4-5;/h1-4H,11H2;1H
• InChIKey: RGHFRKJSEQEKCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethyl)aniline hydrochloride
• IUPAC Traditional name: 3-(trifluoromethyl)aniline hydrochloride
• Synonyms: 3-(Trifluoromethyl)aniline hydrochloride

Database IDs

• CAS Number: 2646-97-1
• MDL Number: MFCD00035492
• PubChem SID: 180674934
• PubChem CID: 200755

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.01985
• LogD (pH = 7.4): 2.022139
• Log P: 2.0221684
• Molar Refractivity: 36.7321 cm^3
• Polarizability: 12.660312 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%