3-bromo-2,2,3-trifluoropropanoic acid

• ChemBase ID: 94863
• Molecular Formular: C3H2BrF3O2
• Molecular Mass: 206.9459896
• Monoisotopic Mass: 205.91902596
• SMILES: OC(=O)C(C(F)Br)(F)F
• Canonical SMILES: FC(C(C(=O)O)(F)F)Br
• InChI: InChI=1S/C3H2BrF3O2/c4-1(5)3(6,7)2(8)9/h1H,(H,8,9)
• InChIKey: PPQMRWFTOFYPQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2,2,3-trifluoropropanoic acid
• IUPAC Traditional name: 3-bromo-2,2,3-trifluoropropanoic acid
• Synonyms: 3-Bromo-3H-perfluoropropanoic acid; 3-Bromo-2,2,3-trifluoropropanoic acid 97%

Database IDs

• CAS Number: 679-95-8
• MDL Number: MFCD03412190
• PubChem SID: 162081517
• PubChem CID: 44717393

CALCULATED PROPERTIES

• Acid pKa: 1.4983785
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.1494026
• LogD (pH = 7.4): -2.2897716
• Log P: 1.2990677
• Molar Refractivity: 25.1673 cm^3
• Polarizability: 10.12191 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive