(2E)-3-[4-(benzyloxy)-3-bromophenyl]prop-2-enoic acid

• ChemBase ID: 44542
• Molecular Formular: C16H13BrO3
• Molecular Mass: 333.17662
• Monoisotopic Mass: 332.00480628
• SMILES: C(=O)(/C=C/c1cc(c(OCc2ccccc2)cc1)Br)O
• Canonical SMILES: OC(=O)/C=C/c1ccc(c(c1)Br)OCc1ccccc1
• InChI: InChI=1S/C16H13BrO3/c17-14-10-12(7-9-16(18)19)6-8-15(14)20-11-13-4-2-1-3-5-13/h1-10H,11H2,(H,18,19)/b9-7+
• InChIKey: WXXQCNGAXBAMTE-VQHVLOKHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[4-(benzyloxy)-3-bromophenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[4-(benzyloxy)-3-bromophenyl]prop-2-enoic acid
• Synonyms: 3-[4-(Benzyloxy)-3-bromophenyl]acrylic acid

Database IDs

• MDL Number: MFCD11841021
• PubChem SID: 162049305
• PubChem CID: 12416132

CALCULATED PROPERTIES

• Acid pKa: 3.0377958
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0436313
• LogD (pH = 7.4): 1.0017108
• Log P: 4.4716406
• Molar Refractivity: 81.7585 cm^3
• Polarizability: 31.052828 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 218 °C; 215-218°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%