2-bromo-2-fluoropropanoic acid

• ChemBase ID: 98145
• Molecular Formular: C3H4BrFO2
• Molecular Mass: 170.9650632
• Monoisotopic Mass: 169.93786959
• SMILES: O=C(C(F)(Br)C)O
• Canonical SMILES: CC(C(=O)O)(Br)F
• InChI: InChI=1S/C3H4BrFO2/c1-3(4,5)2(6)7/h1H3,(H,6,7)
• InChIKey: ZTEGOWVITUUIFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-2-fluoropropanoic acid
• IUPAC Traditional name: 2-bromo-2-fluoropropanoic acid
• Synonyms: 2-Bromo-2-fluoropropionic acid; 2-Bromo-2-fluoropropanoic acid

Database IDs

• CAS Number: 132629-22-2
• PubChem SID: 162084605
• PubChem CID: 11816118

CALCULATED PROPERTIES

• Acid pKa: 1.9538176
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2225204
• LogD (pH = 7.4): -2.5403733
• Log P: 1.0445663
• Molar Refractivity: 25.5211 cm^3
• Polarizability: 9.94637 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 99°C/1mm
• Density: 1.811

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive