4-(trifluoromethyl)piperidin-1-ium chloride

• ChemBase ID: 302590
• Molecular Formular: C6H11ClF3N
• Molecular Mass: 189.6064496
• Monoisotopic Mass: 189.0532117
• SMILES: C1C[NH2+]CCC1C(F)(F)F.[Cl-]
• Canonical SMILES: FC(C1CC[NH2+]CC1)(F)F.[Cl-]
• InChI: InChI=1S/C6H10F3N.ClH/c7-6(8,9)5-1-3-10-4-2-5;/h5,10H,1-4H2;1H
• InChIKey: KMUKXPQVPQUCDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethyl)piperidin-1-ium chloride
• IUPAC Traditional name: 4-(trifluoromethyl)piperidin-1-ium chloride
• Synonyms: 4-(Trifluoromethyl)piperidine hydrochloride; 4-三氟甲基哌啶盐酸盐

Database IDs

• CAS Number: 155849-49-3
• EC Number: 000-000-0
• MDL Number: MFCD04971993
• Beilstein Number: 1341222

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): -2.0091267
• LogD (pH = 7.4): -1.5355216
• Log P: 1.221801
• Molar Refractivity: 43.6568 cm^3
• Polarizability: 11.970269 Å^3
• Polar Surface Area: 16.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ^=160°C dec.

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%