2-[3-(trifluoromethyl)phenyl]ethan-1-amine hydrochloride

• ChemBase ID: 140571
• Molecular Formular: C9H11ClF3N
• Molecular Mass: 225.6385496
• Monoisotopic Mass: 225.0532117
• SMILES: c1cc(cc(c1)C(F)(F)F)CCN.Cl
• Canonical SMILES: NCCc1cccc(c1)C(F)(F)F.Cl
• InChI: InChI=1S/C9H10F3N.ClH/c10-9(11,12)8-3-1-2-7(6-8)4-5-13;/h1-3,6H,4-5,13H2;1H
• InChIKey: KAFOPDIMPZSSTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(trifluoromethyl)phenyl]ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-[3-(trifluoromethyl)phenyl]ethanamine hydrochloride
• Synonyms: 3-(Trifluoromethyl)benzeneethanamine hydrochloride; 3-(Trifluoromethyl)phenethylamine hydrochloride; 3-(三氟甲基)苯乙胺盐酸盐

Database IDs

• CAS Number: 141029-17-6
• MDL Number: MFCD08276814
• PubChem SID: 162234814; 24884534
• PubChem CID: 16218116

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.742971
• LogD (pH = 7.4): -0.018324314
• Log P: 2.265524
• Molar Refractivity: 45.2601 cm^3
• Polarizability: 16.52818 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106-110 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H11ClF3N

DETAILS

Sigma Aldrich - 661570

Packaging
1, 10 g in glass bottle