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

• ChemBase ID: 40518
• Molecular Formular: C16H12Cl2O3
• Molecular Mass: 323.17068
• Monoisotopic Mass: 322.0163496
• SMILES: c1(c(COc2ccc(/C=C/C(=O)O)cc2)ccc(c1)Cl)Cl
• Canonical SMILES: OC(=O)/C=C/c1ccc(cc1)OCc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C16H12Cl2O3/c17-13-5-4-12(15(18)9-13)10-21-14-6-1-11(2-7-14)3-8-16(19)20/h1-9H,10H2,(H,19,20)/b8-3+
• InChIKey: MUHBSEGNYYVDTK-FPYGCLRLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 385383-41-5
• MDL Number: MFCD03001248
• PubChem SID: 162045281
• PubChem CID: 5706796

CALCULATED PROPERTIES

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.910465
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3153675
• LogD (pH = 7.4): 1.7028244
• Log P: 4.9109774
• Molar Refractivity: 83.7453 cm^3
• Polarizability: 32.068295 Å^3
• Polar Surface Area: 46.53 Å^2

PROPERTIES

Physical Property

• Melting Point: 234 - 236 °C; 234-236°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%