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

• ChemBase ID: 311360
• Molecular Formular: C13H15BrO4
• Molecular Mass: 315.1598
• Monoisotopic Mass: 314.01537096
• SMILES: c1c(c(/C=C/C(=O)O)cc(c1OCC)Br)OCC
• Canonical SMILES: CCOc1cc(OCC)c(cc1/C=C/C(=O)O)Br
• InChI: InChI=1S/C13H15BrO4/c1-3-17-11-8-12(18-4-2)10(14)7-9(11)5-6-13(15)16/h5-8H,3-4H2,1-2H3,(H,15,16)/b6-5+
• InChIKey: OGFFBKLVMGWPEQ-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 423752-65-2
• MDL Number: MFCD02212564

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.91018456
• LogD (pH = 7.4): -0.16174535
• Log P: 3.3031123
• Molar Refractivity: 73.1063 cm^3
• Polarizability: 27.791643 Å^3
• Polar Surface Area: 55.76 Å^2