2,2-dibromo-2-fluoroacetic acid

• ChemBase ID: 94727
• Molecular Formular: C2HBr2FO2
• Molecular Mass: 235.8345432
• Monoisotopic Mass: 233.83273149
• SMILES: BrC(F)(Br)C(=O)O
• Canonical SMILES: OC(=O)C(Br)(Br)F
• InChI: InChI=1S/C2HBr2FO2/c3-2(4,5)1(6)7/h(H,6,7)
• InChIKey: NWIYDZBYJAJLNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dibromo-2-fluoroacetic acid
• IUPAC Traditional name: dibromo(fluoro)acetic acid
• Synonyms: Dibromofluoroacetic acid 97%

Database IDs

• CAS Number: 353-99-1
• MDL Number: MFCD00069082
• PubChem SID: 162081381
• PubChem CID: 136179

CALCULATED PROPERTIES

• Acid pKa: 0.7318728
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8820018
• LogD (pH = 7.4): -1.9060504
• Log P: 1.6231018
• Molar Refractivity: 28.9405 cm^3
• Polarizability: 11.531419 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 26°C
• Boiling Point: 130°C/60mm

Safety Information

• Storage Warning: Corrosive