3-{4-[(2-chloro-6-fluorophenyl)methoxy]phenyl}prop-2-enoic acid

• ChemBase ID: 40519
• Molecular Formular: C16H12ClFO3
• Molecular Mass: 306.7160832
• Monoisotopic Mass: 306.04590014
• SMILES: c1(COc2ccc(/C=C/C(=O)O)cc2)c(F)cccc1Cl
• Canonical SMILES: OC(=O)/C=C/c1ccc(cc1)OCc1c(F)cccc1Cl
• InChI: InChI=1S/C16H12ClFO3/c17-14-2-1-3-15(18)13(14)10-21-12-7-4-11(5-8-12)6-9-16(19)20/h1-9H,10H2,(H,19,20)/b9-6+
• InChIKey: IQKGJSMNIONIGP-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[(2-chloro-6-fluorophenyl)methoxy]phenyl}prop-2-enoic acid; (2E)-3-{4-[(2-chloro-6-fluorophenyl)methoxy]phenyl}prop-2-enoic acid
• IUPAC Traditional name: 3-{4-[(2-chloro-6-fluorophenyl)methoxy]phenyl}prop-2-enoic acid; (2E)-3-{4-[(2-chloro-6-fluorophenyl)methoxy]phenyl}prop-2-enoic acid
• Synonyms: 3-[4-(2-Chloro-6-fluorobenzyloxy)phenyl]acrylic acid; 3-{4-[(2-chloro-6-fluorobenzyl)oxy]phenyl}acrylic acid; 3-{4-[(2-Chloro-6-fluorobenzyl)oxy]phenyl}-acrylic acid

Database IDs

• MDL Number: MFCD02091011
• PubChem SID: 162045282
• PubChem CID: 5709636

CALCULATED PROPERTIES

• Acid pKa: 3.8282425
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7747118
• LogD (pH = 7.4): 1.2004503
• Log P: 4.4496346
• Molar Refractivity: 79.1569 cm^3
• Polarizability: 29.879738 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179 °C; 177-179°C

Safety Information

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

Product Information

• Purity: >95%