4,4-difluoropiperidin-1-ium chloride

• ChemBase ID: 294991
• Molecular Formular: C5H10ClF2N
• Molecular Mass: 157.5894064
• Monoisotopic Mass: 157.04698345
• SMILES: C1C[NH2+]CCC1(F)F.[Cl-]
• Canonical SMILES: FC1(F)CC[NH2+]CC1.[Cl-]
• InChI: InChI=1S/C5H9F2N.ClH/c6-5(7)1-3-8-4-2-5;/h8H,1-4H2;1H
• InChIKey: OABUKBBBSMNNPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-difluoropiperidin-1-ium chloride
• IUPAC Traditional name: 4,4-difluoropiperidin-1-ium chloride
• Synonyms: 4,4-Difluoropiperidine hydrochloride; 4,4-二氟哌啶 盐酸盐

Database IDs

• CAS Number: 144230-52-4
• MDL Number: MFCD03095381
• Beilstein Number: 6812163
• PubChem SID: 180680522
• PubChem CID: 45925629

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): -2.2552228
• LogD (pH = 7.4): -0.9923955
• Log P: 0.87684554
• Molar Refractivity: 37.7109 cm^3
• Polarizability: 10.2518215 Å^3
• Polar Surface Area: 16.61 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 172°C

Safety Information

• Storage Warning: Hygroscopic
• 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: 98%