(2E)-3-(4-bromo-3-chlorophenyl)prop-2-enoic acid

• ChemBase ID: 240235
• Molecular Formular: C9H6BrClO2
• Molecular Mass: 261.49974
• Monoisotopic Mass: 259.92396911
• SMILES: C(=O)(/C=C/c1cc(c(cc1)Br)Cl)O
• Canonical SMILES: OC(=O)/C=C/c1ccc(c(c1)Cl)Br
• InChI: InChI=1S/C9H6BrClO2/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5H,(H,12,13)/b4-2+
• InChIKey: TZPKGXJKJIOUNI-DUXPYHPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-bromo-3-chlorophenyl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(4-bromo-3-chlorophenyl)prop-2-enoic acid
• Synonyms: (2E)-3-(4-bromo-3-chlorophenyl)acrylic acid

Database IDs

• MDL Number: MFCD06358688
• PubChem SID: 164296145
• PubChem CID: 2517820

CALCULATED PROPERTIES

• Acid pKa: 3.0182824
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0629983
• LogD (pH = 7.4): 0.036502305
• Log P: 3.5088835
• Molar Refractivity: 55.4875 cm^3
• Polarizability: 21.02649 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234 - 236°C
• Hydrophobicity(logP): 3.675

Product Information

• Purity: 95%