1-bromo-3-fluoropropan-2-ol

• ChemBase ID: 94837
• Molecular Formular: C3H6BrFO
• Molecular Mass: 156.9815432
• Monoisotopic Mass: 155.95860503
• SMILES: OC(CBr)CF
• Canonical SMILES: FCC(CBr)O
• InChI: InChI=1S/C3H6BrFO/c4-1-3(6)2-5/h3,6H,1-2H2
• InChIKey: VOUMDHWNLNQWDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-fluoropropan-2-ol
• IUPAC Traditional name: 1-bromo-3-fluoropropan-2-ol
• Synonyms: 1-Bromo-3-fluoro-2-hydroxypropane; 1-Bromo-3-fluoropropan-2-ol 98%

Database IDs

• CAS Number: 2107-08-6
• MDL Number: MFCD00045119
• PubChem SID: 162081491
• PubChem CID: 21907447

CALCULATED PROPERTIES

• Acid pKa: 13.381276
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.5921649
• LogD (pH = 7.4): 0.5921644
• Log P: 0.5921649
• Molar Refractivity: 24.8585 cm^3
• Polarizability: 9.793778 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 78-80°C/30mm

Safety Information

• Storage Warning: Irritant/Light Sensitive