2-bromo-4,4,4-trifluorobutanoic acid

• ChemBase ID: 100837
• Molecular Formular: C4H4BrF3O2
• Molecular Mass: 220.9725696
• Monoisotopic Mass: 219.93467603
• SMILES: O=C(O)C(CC(F)(F)F)Br
• Canonical SMILES: BrC(C(=O)O)CC(F)(F)F
• InChI: InChI=1S/C4H4BrF3O2/c5-2(3(9)10)1-4(6,7)8/h2H,1H2,(H,9,10)
• InChIKey: RUKHEOCYZLWSQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4,4,4-trifluorobutanoic acid
• IUPAC Traditional name: 2-bromo-4,4,4-trifluorobutanoic acid
• Synonyms: 2-Bromo-4,4,4-trifluorobutanoic acid

Database IDs

• CAS Number: 882050-69-3
• MDL Number: MFCD08458159
• PubChem SID: 162088821
• PubChem CID: 44717773

CALCULATED PROPERTIES

• Acid pKa: 2.6177347
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1343434
• LogD (pH = 7.4): -1.8929563
• Log P: 1.6709152
• Molar Refractivity: 30.0276 cm^3
• Polarizability: 11.776068 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant