2-bromo-4,4,4-trifluoro-3-methylbut-2-enoic acid

• ChemBase ID: 94352
• Molecular Formular: C5H4BrF3O2
• Molecular Mass: 232.9832696
• Monoisotopic Mass: 231.93467603
• SMILES: O=C(O)/C(=C(\C)/C(F)(F)F)/Br
• Canonical SMILES: OC(=O)/C(=C(/C(F)(F)F)\C)/Br
• InChI: InChI=1S/C5H4BrF3O2/c1-2(5(7,8)9)3(6)4(10)11/h1H3,(H,10,11)
• InChIKey: QOSBCILIDDOEPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4,4,4-trifluoro-3-methylbut-2-enoic acid
• IUPAC Traditional name: 2-bromo-4,4,4-trifluoro-3-methylbut-2-enoic acid
• Synonyms: 2-Bromo-3-(trifluoromethyl)-2-butenoic acid

Database IDs

• MDL Number: MFCD09998065
• PubChem SID: 162081006
• PubChem CID: 44717310

CALCULATED PROPERTIES

• Acid pKa: 2.6030352
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.72549427
• LogD (pH = 7.4): -1.4255974
• Log P: 2.0810308
• Molar Refractivity: 35.7887 cm^3
• Polarizability: 13.217144 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72-74°C

Safety Information

• Storage Warning: Corrosive