4-bromo-4,4-difluorobutan-1-ol

• ChemBase ID: 94186
• Molecular Formular: C4H7BrF2O
• Molecular Mass: 188.9985864
• Monoisotopic Mass: 187.96483328
• SMILES: OCCCC(Br)(F)F
• Canonical SMILES: OCCCC(Br)(F)F
• InChI: InChI=1S/C4H7BrF2O/c5-4(6,7)2-1-3-8/h8H,1-3H2
• InChIKey: YMVXWKFHZLGKAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-4,4-difluorobutan-1-ol
• IUPAC Traditional name: 4-bromo-4,4-difluorobutan-1-ol
• Synonyms: 4-Bromo-4,4-difluorobutan-1-ol 97%

Database IDs

• CAS Number: 155957-60-1
• MDL Number: MFCD00077461
• PubChem SID: 162080841
• PubChem CID: 2736272

CALCULATED PROPERTIES

• Acid pKa: 15.962505
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3525429
• LogD (pH = 7.4): 1.3525429
• Log P: 1.3525429
• Molar Refractivity: 30.5615 cm^3
• Polarizability: 11.584955 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant