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

• ChemBase ID: 311934
• Molecular Formular: C10H8BrClO3
• Molecular Mass: 291.52572
• Monoisotopic Mass: 289.9345338
• SMILES: c1(c(c(cc(c1)Br)Cl)OC)/C=C/C(=O)O
• Canonical SMILES: COc1c(/C=C/C(=O)O)cc(cc1Cl)Br
• InChI: InChI=1S/C10H8BrClO3/c1-15-10-6(2-3-9(13)14)4-7(11)5-8(10)12/h2-5H,1H3,(H,13,14)/b3-2+
• InChIKey: GMXRDEQHWGMZRY-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 518023-87-5
• MDL Number: MFCD03716726

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.88298154
• LogD (pH = 7.4): -0.12411188
• Log P: 3.3512123
• Molar Refractivity: 61.9507 cm^3
• Polarizability: 23.597536 Å^3
• Polar Surface Area: 46.53 Å^2