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

• ChemBase ID: 311362
• Molecular Formular: C12H13BrO4
• Molecular Mass: 301.13322
• Monoisotopic Mass: 299.9997209
• SMILES: c1c(c(/C=C/C(=O)O)cc(c1OCC)OC)Br
• Canonical SMILES: CCOc1cc(Br)c(cc1OC)/C=C/C(=O)O
• InChI: InChI=1S/C12H13BrO4/c1-3-17-11-7-9(13)8(4-5-12(14)15)6-10(11)16-2/h4-7H,3H2,1-2H3,(H,14,15)/b5-4+
• InChIKey: NCTZWQDMSMBMPI-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 423753-00-8
• MDL Number: MFCD02212599

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.434852
• LogD (pH = 7.4): -0.5343478
• Log P: 2.9463043
• Molar Refractivity: 68.3577 cm^3
• Polarizability: 25.974386 Å^3
• Polar Surface Area: 55.76 Å^2