3,3-difluoropyrrolidin-1-ium chloride

• ChemBase ID: 247290
• Molecular Formular: C4H8ClF2N
• Molecular Mass: 143.5628264
• Monoisotopic Mass: 143.03133338
• SMILES: C1(CC[NH2+]C1)(F)F.[Cl-]
• Canonical SMILES: FC1(F)C[NH2+]CC1.[Cl-]
• InChI: InChI=1S/C4H7F2N.ClH/c5-4(6)1-2-7-3-4;/h7H,1-3H2;1H
• InChIKey: YYVPZQADFREIFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-difluoropyrrolidin-1-ium chloride
• IUPAC Traditional name: 3,3-difluoropyrrolidin-1-ium chloride
• Synonyms: 3,3-difluoropyrrolidin-1-ium chloride; 3,3-Difluoropyrrolidine hydrochloride; 3,3-二氟吡咯烷 盐酸

Database IDs

• CAS Number: 163457-23-6
• EC Number: 000-000-0
• MDL Number: MFCD03788948
• PubChem SID: 164303200
• PubChem CID: 2782826

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): -1.6173587
• LogD (pH = 7.4): 0.0862587
• Log P: 0.6065424
• Molar Refractivity: 33.2591 cm^3
• Polarizability: 8.469324 Å^3
• Polar Surface Area: 16.61 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130-134°C; 133 - 136°C
• Hydrophobicity(logP): 0.662

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: 95%; 98%