3-(3-bromophenyl)prop-2-enoic acid

• ChemBase ID: 795787
• Molecular Formular: C9H7BrO2
• Molecular Mass: 227.05468
• Monoisotopic Mass: 225.96294146
• SMILES: C(=O)(O)C=Cc1cc(ccc1)Br
• Canonical SMILES: OC(=O)C=Cc1cccc(c1)Br
• InChI: InChI=1S/C9H7BrO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6H,(H,11,12)
• InChIKey: YEMUSDCFQUBPAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-bromophenyl)prop-2-enoic acid
• IUPAC Traditional name: 3-(3-bromophenyl)prop-2-enoic acid
• Synonyms: 3-(3-BroMophenyl)acrylic acid

Database IDs

• CAS Number: 32862-97-8

CALCULATED PROPERTIES

• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.444157
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.85954726
• LogD (pH = 7.4): -0.48648497
• Log P: 2.9048388
• Molar Refractivity: 50.6827 cm^3
• Polarizability: 19.036312 Å^3

PROPERTIES

Product Information

• Purity: 98%