3-fluoropiperidin-1-ium chloride

• ChemBase ID: 295053
• Molecular Formular: C5H11ClFN
• Molecular Mass: 139.5989432
• Monoisotopic Mass: 139.05640526
• SMILES: C1CC(C[NH2+]C1)F.[Cl-]
• Canonical SMILES: FC1CCC[NH2+]C1.[Cl-]
• InChI: InChI=1S/C5H10FN.ClH/c6-5-2-1-3-7-4-5;/h5,7H,1-4H2;1H
• InChIKey: RDJUBLSLAULIAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoropiperidin-1-ium chloride
• IUPAC Traditional name: 3-fluoropiperidin-1-ium chloride
• Synonyms: 3-Fluoropiperidine hydrochloride; 3-氟哌啶 盐酸盐

Database IDs

• CAS Number: 737000-77-0
• EC Number: 000-000-0
• MDL Number: MFCD03452799
• Beilstein Number: 6145604
• PubChem SID: 180680584
• PubChem CID: 2782830

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): -2.4868202
• LogD (pH = 7.4): -0.9195281
• Log P: 0.47367582
• Molar Refractivity: 37.9197 cm^3
• Polarizability: 10.394887 Å^3
• Polar Surface Area: 16.61 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 227°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: 97%