3-bromo-3,3-difluoropropan-1-amine hydrochloride

• ChemBase ID: 6515
• Molecular Formular: C3H7BrClF2N
• Molecular Mass: 210.4481864
• Monoisotopic Mass: 208.94184535
• SMILES: C(N)CC(F)(F)Br.Cl
• Canonical SMILES: NCCC(Br)(F)F.Cl
• InChI: InChI=1S/C3H6BrF2N.ClH/c4-3(5,6)1-2-7;/h1-2,7H2;1H
• InChIKey: NMIMZKDLACSYMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-3,3-difluoropropan-1-amine hydrochloride
• IUPAC Traditional name: 3-bromo-3,3-difluoropropan-1-amine hydrochloride
• Synonyms: 3-Bromo-3,3-difluoropropylamine hydrochloride; 3-Bromo-3,3-difluoropropylamine hydrochloride 97%

Database IDs

• CAS Number: 234096-29-8
• MDL Number: MFCD00236654
• PubChem SID: 160969822
• PubChem CID: 44717254

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.559849
• LogD (pH = 7.4): -1.8750303
• Log P: 0.6310813
• Molar Refractivity: 27.464 cm^3
• Polarizability: 10.572527 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 97%