(2E)-3-{4-[(4-bromophenyl)methoxy]phenyl}prop-2-enoic acid

• ChemBase ID: 40517
• Molecular Formular: C16H13BrO3
• Molecular Mass: 333.17662
• Monoisotopic Mass: 332.00480628
• SMILES: C(=O)(/C=C/c1ccc(OCc2ccc(Br)cc2)cc1)O
• Canonical SMILES: OC(=O)/C=C/c1ccc(cc1)OCc1ccc(cc1)Br
• InChI: InChI=1S/C16H13BrO3/c17-14-6-1-13(2-7-14)11-20-15-8-3-12(4-9-15)5-10-16(18)19/h1-10H,11H2,(H,18,19)/b10-5+
• InChIKey: FHMDTYSXDYQHMO-BJMVGYQFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-{4-[(4-bromophenyl)methoxy]phenyl}prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-{4-[(4-bromophenyl)methoxy]phenyl}prop-2-enoic acid
• Synonyms: 3-{4-[(4-Bromobenzyl)oxy]phenyl}acrylic acid

Database IDs

• CAS Number: 385383-36-8
• MDL Number: MFCD03001247
• PubChem SID: 162045280
• PubChem CID: 5706795

CALCULATED PROPERTIES

• Acid pKa: 3.9702837
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9336085
• LogD (pH = 7.4): 1.2957749
• Log P: 4.4716406
• Molar Refractivity: 81.7585 cm^3
• Polarizability: 31.04511 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 227 °C; 225-227°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%