2-bromo-3-(4-methoxyphenyl)prop-2-enoic acid

• ChemBase ID: 83485
• Molecular Formular: C10H9BrO3
• Molecular Mass: 257.08066
• Monoisotopic Mass: 255.97350615
• SMILES: O=C(/C(=C/c1ccc(cc1)OC)/Br)O
• Canonical SMILES: COc1ccc(cc1)/C=C(/C(=O)O)\Br
• InChI: InChI=1S/C10H9BrO3/c1-14-8-4-2-7(3-5-8)6-9(11)10(12)13/h2-6H,1H3,(H,12,13)
• InChIKey: SCORPPWNYVTKPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00831240
• PubChem SID: 162070603
• PubChem CID: 5838152

CALCULATED PROPERTIES

• Acid pKa: 2.8841248
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.034852456
• LogD (pH = 7.4): -0.9547595
• Log P: 2.5320752
• Molar Refractivity: 57.1324 cm^3
• Polarizability: 21.529085 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true