2,2-dibromo-4,4,4-trifluorobutanoic acid

• ChemBase ID: 99294
• Molecular Formular: C4H3Br2F3O2
• Molecular Mass: 299.8686296
• Monoisotopic Mass: 297.845188
• SMILES: OC(=O)C(CC(F)(F)F)(Br)Br
• Canonical SMILES: OC(=O)C(CC(F)(F)F)(Br)Br
• InChI: InChI=1S/C4H3Br2F3O2/c5-3(6,2(10)11)1-4(7,8)9/h1H2,(H,10,11)
• InChIKey: QLUGHWWFGTWAGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dibromo-4,4,4-trifluorobutanoic acid
• IUPAC Traditional name: 2,2-dibromo-4,4,4-trifluorobutanoic acid
• Synonyms: 2,2-Dibromo-3-(trifluoromethyl)propanoic acid; 2,2-Dibromo-4,4,4-trifluorobutanoic acid

Database IDs

• PubChem SID: 162105257
• PubChem CID: 45933762

CALCULATED PROPERTIES

• Acid pKa: 1.8866007
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.98735183
• LogD (pH = 7.4): -1.2720401
• Log P: 2.3137572
• Molar Refractivity: 38.2439 cm^3
• Polarizability: 15.03933 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 66°C/1.5mm
• Flash Point: >110°C

Safety Information

• Storage Warning: Corrosive