3-bromo-3-phenylprop-2-enoic acid

• ChemBase ID: 83486
• Molecular Formular: C9H7BrO2
• Molecular Mass: 227.05468
• Monoisotopic Mass: 225.96294146
• SMILES: O=C(/C=C(/c1ccccc1)\Br)O
• Canonical SMILES: Br/C(=C\C(=O)O)/c1ccccc1
• InChI: InChI=1S/C9H7BrO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-6H,(H,11,12)
• InChIKey: UPZBDEYHZXRSBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-3-phenylprop-2-enoic acid
• IUPAC Traditional name: 3-bromo-3-phenylprop-2-enoic acid
• Synonyms: 3-Bromo-3-phenylacrylic acid

Database IDs

• MDL Number: MFCD00040205
• PubChem SID: 162070604
• PubChem CID: 5383942

CALCULATED PROPERTIES

• Acid pKa: 3.391979
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3596153
• LogD (pH = 7.4): -0.95007175
• Log P: 2.4548573
• Molar Refractivity: 50.5941 cm^3
• Polarizability: 18.960724 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant