4-bromo-4,4-difluorobutanoic acid

• ChemBase ID: 94189
• Molecular Formular: C4H5BrF2O2
• Molecular Mass: 202.9821064
• Monoisotopic Mass: 201.94409784
• SMILES: OC(=O)CCC(Br)(F)F
• Canonical SMILES: OC(=O)CCC(Br)(F)F
• InChI: InChI=1S/C4H5BrF2O2/c5-4(6,7)2-1-3(8)9/h1-2H2,(H,8,9)
• InChIKey: YAIWEWFNTHJMTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-4,4-difluorobutanoic acid
• IUPAC Traditional name: 4-bromo-4,4-difluorobutanoic acid
• Synonyms: 4-Bromo-4,4-difluorobutyric acid 97%

Database IDs

• CAS Number: 147345-36-6
• MDL Number: MFCD00077462
• PubChem SID: 162080844
• PubChem CID: 2736276

CALCULATED PROPERTIES

• LogD (pH = 5.5): -1.0937835
• LogD (pH = 7.4): -2.017415
• Log P: 1.4689797
• Molar Refractivity: 30.2982 cm^3
• Polarizability: 11.720302 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 2.8888073
• H Acceptors: 2
• H Donor: 1

PROPERTIES

Physical Property

• Boiling Point: 90-92°C/2mm

Safety Information

• Storage Warning: Corrosive