3-{2-[(3-bromophenyl)methoxy]phenyl}prop-2-enoic acid

• ChemBase ID: 271093
• Molecular Formular: C16H13BrO3
• Molecular Mass: 333.17662
• Monoisotopic Mass: 332.00480628
• SMILES: C(=C\C(=O)O)/c1c(OCc2cc(Br)ccc2)cccc1
• Canonical SMILES: OC(=O)/C=C/c1ccccc1OCc1cccc(c1)Br
• InChI: InChI=1S/C16H13BrO3/c17-14-6-3-4-12(10-14)11-20-15-7-2-1-5-13(15)8-9-16(18)19/h1-10H,11H2,(H,18,19)
• InChIKey: VRMAVMYHDUTYGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17977069
• PubChem SID: 164327003
• PubChem CID: 29017960

CALCULATED PROPERTIES

• Acid pKa: 4.1675806
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1222267
• LogD (pH = 7.4): 1.4163898
• Log P: 4.4716406
• Molar Refractivity: 81.7585 cm^3
• Polarizability: 31.047302 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): 4.789

Product Information

• Purity: 95%