(2E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid

• ChemBase ID: 311351
• Molecular Formular: C12H13BrO4
• Molecular Mass: 301.13322
• Monoisotopic Mass: 299.9997209
• SMILES: c1(c(cc(/C=C/C(=O)O)cc1OC)Br)OCC
• Canonical SMILES: CCOc1c(Br)cc(cc1OC)/C=C/C(=O)O
• InChI: InChI=1S/C12H13BrO4/c1-3-17-12-9(13)6-8(4-5-11(14)15)7-10(12)16-2/h4-7H,3H2,1-2H3,(H,14,15)/b5-4+
• InChIKey: OCNNTFKDKKGPHK-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 354531-46-7
• MDL Number: MFCD01873769

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.44995603
• LogD (pH = 7.4): -0.5325389
• Log P: 2.9463043
• Molar Refractivity: 68.3577 cm^3
• Polarizability: 25.979294 Å^3
• Polar Surface Area: 55.76 Å^2