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

• ChemBase ID: 311352
• Molecular Formular: C10H9BrO3
• Molecular Mass: 257.08066
• Monoisotopic Mass: 255.97350615
• SMILES: C(=O)(/C=C/c1cc(c(cc1)OC)Br)O
• Canonical SMILES: COc1ccc(cc1Br)/C=C/C(=O)O
• InChI: InChI=1S/C10H9BrO3/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6H,1H3,(H,12,13)/b5-3+
• InChIKey: VTHCKJFXUYPZAO-HWKANZROSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 151539-49-0
• MDL Number: MFCD01848832

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.37987113
• LogD (pH = 7.4): -0.7137551
• Log P: 2.7471676
• Molar Refractivity: 57.1459 cm^3
• Polarizability: 21.605312 Å^3
• Polar Surface Area: 46.53 Å^2