(2E)-3-(5-bromo-2,4-dimethoxyphenyl)prop-2-enoic acid

• ChemBase ID: 311354
• Molecular Formular: C11H11BrO4
• Molecular Mass: 287.10664
• Monoisotopic Mass: 285.98407083
• SMILES: c1c(c(/C=C/C(=O)O)cc(c1OC)Br)OC
• Canonical SMILES: COc1cc(OC)c(cc1/C=C/C(=O)O)Br
• InChI: InChI=1S/C11H11BrO4/c1-15-9-6-10(16-2)8(12)5-7(9)3-4-11(13)14/h3-6H,1-2H3,(H,13,14)/b4-3+
• InChIKey: BWWHSNRSZPESIE-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(5-bromo-2,4-dimethoxyphenyl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(5-bromo-2,4-dimethoxyphenyl)prop-2-enoic acid
• Synonyms: (2E)-3-(5-bromo-2,4-dimethoxyphenyl)acrylic acid

Database IDs

• CAS Number: 423748-18-9
• MDL Number: MFCD02212375

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.15078337
• LogD (pH = 7.4): -0.88191193
• Log P: 2.5894964
• Molar Refractivity: 63.6091 cm^3
• Polarizability: 24.17004 Å^3
• Polar Surface Area: 55.76 Å^2