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

• ChemBase ID: 44229
• Molecular Formular: C16H12Cl2O3
• Molecular Mass: 323.17068
• Monoisotopic Mass: 322.0163496
• SMILES: C(=O)(/C=C/c1ccc(OCc2cc(c(cc2)Cl)Cl)cc1)O
• Canonical SMILES: OC(=O)/C=C/c1ccc(cc1)OCc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C16H12Cl2O3/c17-14-7-3-12(9-15(14)18)10-21-13-5-1-11(2-6-13)4-8-16(19)20/h1-9H,10H2,(H,19,20)/b8-4+
• InChIKey: NGTVZGVCDADUBF-XBXARRHUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 175136-15-9
• MDL Number: MFCD00173654
• PubChem SID: 162048992
• PubChem CID: 17609290

CALCULATED PROPERTIES

• Acid pKa: 3.9546
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.357862
• LogD (pH = 7.4): 1.7264489
• Log P: 4.9109774
• Molar Refractivity: 83.7453 cm^3
• Polarizability: 32.09095 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%