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

• ChemBase ID: 40516
• Molecular Formular: C16H13ClO3
• Molecular Mass: 288.72562
• Monoisotopic Mass: 288.05532196
• SMILES: C(=O)(/C=C/c1ccc(OCc2cc(Cl)ccc2)cc1)O
• Canonical SMILES: OC(=O)/C=C/c1ccc(cc1)OCc1cccc(c1)Cl
• InChI: InChI=1S/C16H13ClO3/c17-14-3-1-2-13(10-14)11-20-15-7-4-12(5-8-15)6-9-16(18)19/h1-10H,11H2,(H,18,19)/b9-6+
• InChIKey: JMFHEWLUKNJQNW-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 385383-37-9
• MDL Number: MFCD03001246
• PubChem SID: 162045279
• PubChem CID: 5706794

CALCULATED PROPERTIES

• Acid pKa: 3.956567
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7557096
• LogD (pH = 7.4): 1.1234831
• Log P: 4.306933
• Molar Refractivity: 78.9405 cm^3
• Polarizability: 30.164328 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212 °C; 210-212°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%