2,2-difluoropropan-1-amine hydrochloride

• ChemBase ID: 100502
• Molecular Formular: C3H8ClF2N
• Molecular Mass: 131.5521264
• Monoisotopic Mass: 131.03133338
• SMILES: NCC(C)(F)F.Cl
• Canonical SMILES: NCC(F)(F)C.Cl
• InChI: InChI=1S/C3H7F2N.ClH/c1-3(4,5)2-6;/h2,6H2,1H3;1H
• InChIKey: IDJKGOWDPKVIBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoropropan-1-amine hydrochloride
• IUPAC Traditional name: 2,2-difluoropropan-1-amine hydrochloride
• Synonyms: 2,2-Difluoropropylamine hydrochloride

Database IDs

• CAS Number: 868241-48-9
• MDL Number: MFCD06659051
• PubChem SID: 162086951
• PubChem CID: 2758355

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.9816253
• LogD (pH = 7.4): -0.33333138
• Log P: 0.08893961
• Molar Refractivity: 19.501 cm^3
• Polarizability: 7.391415 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235-239°C
• Flash Point: >110°C
• Density: 0.936

Safety Information

• Storage Warning: Irritant