2-bromo-2-fluoroacetic acid

• ChemBase ID: 99297
• Molecular Formular: C2H2BrFO2
• Molecular Mass: 156.9384832
• Monoisotopic Mass: 155.92221952
• SMILES: BrC(C(=O)O)F
• Canonical SMILES: OC(=O)C(Br)F
• InChI: InChI=1S/C2H2BrFO2/c3-1(4)2(5)6/h1H,(H,5,6)
• InChIKey: ICTXGKNZADORBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-2-fluoroacetic acid
• IUPAC Traditional name: bromo(fluoro)acetic acid
• Synonyms: Fluorobromoacetic acid; Bromofluoroacetic acid 97%

Database IDs

• CAS Number: 359-25-1
• PubChem SID: 162085577
• PubChem CID: 2782420

CALCULATED PROPERTIES

• Acid pKa: 1.6860799
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.9925303
• LogD (pH = 7.4): -3.1929073
• Log P: 0.39479104
• Molar Refractivity: 20.5176 cm^3
• Polarizability: 8.25282 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51.5-52.5°C
• Boiling Point: 98-99°C/29mm

Safety Information

• Storage Warning: Corrosive