3-{5-bromo-2-[(2-chlorophenyl)methoxy]phenyl}prop-2-enoic acid

• ChemBase ID: 271094
• Molecular Formular: C16H12BrClO3
• Molecular Mass: 367.62168
• Monoisotopic Mass: 365.96583392
• SMILES: C(=C\C(=O)O)/c1c(OCc2c(Cl)cccc2)ccc(c1)Br
• Canonical SMILES: OC(=O)/C=C/c1cc(Br)ccc1OCc1ccccc1Cl
• InChI: InChI=1S/C16H12BrClO3/c17-13-6-7-15(11(9-13)5-8-16(19)20)21-10-12-3-1-2-4-14(12)18/h1-9H,10H2,(H,19,20)
• InChIKey: UCLQVZPKJSEHLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-bromo-2-[(2-chlorophenyl)methoxy]phenyl}prop-2-enoic acid
• IUPAC Traditional name: 3-{5-bromo-2-[(2-chlorophenyl)methoxy]phenyl}prop-2-enoic acid
• Synonyms: 3-{5-bromo-2-[(2-chlorophenyl)methoxy]phenyl}prop-2-enoic acid

Database IDs

• MDL Number: MFCD02257431
• PubChem SID: 164327004
• PubChem CID: 19617757

CALCULATED PROPERTIES

• Acid pKa: 3.4214263
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0086143
• LogD (pH = 7.4): 1.678286
• Log P: 5.0756855
• Molar Refractivity: 86.5633 cm^3
• Polarizability: 32.990387 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 192 - 194°C
• Hydrophobicity(logP): 5.642

Product Information

• Purity: 95%