2-(trifluoromethyl)piperidine hydrochloride

• ChemBase ID: 142909
• Molecular Formular: C6H11ClF3N
• Molecular Mass: 189.6064496
• Monoisotopic Mass: 189.0532117
• SMILES: C1CCNC(C1)C(F)(F)F.Cl
• Canonical SMILES: FC(C1CCCCN1)(F)F.Cl
• InChI: InChI=1S/C6H10F3N.ClH/c7-6(8,9)5-3-1-2-4-10-5;/h5,10H,1-4H2;1H
• InChIKey: LUBQESPBTCELOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)piperidine hydrochloride
• IUPAC Traditional name: 2-(trifluoromethyl)piperidine hydrochloride
• Synonyms: 2-(Trifluoromethyl)piperidine hydrochloride; (±)-2-(三氟甲基)哌啶 盐酸盐

Database IDs

• CAS Number: 627533-08-8
• MDL Number: MFCD14584429
• PubChem SID: 162237135
• PubChem CID: 66570552

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4361902
• LogD (pH = 7.4): 1.668417
• Log P: 1.672351
• Molar Refractivity: 31.9557 cm^3
• Polarizability: 11.997586 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ≥96.0%; 96.0-104.0%
• Empirical Formula (Hill Notation): C6H10F3N · HCl

DETAILS

Sigma Aldrich - 725889

Packaging
500 mg in glass bottle