1-{3-chloro-4-[(3-methoxyphenyl)methoxy]phenyl}ethan-1-one

• ChemBase ID: 41983
• Molecular Formular: C16H15ClO3
• Molecular Mass: 290.7415
• Monoisotopic Mass: 290.07097202
• SMILES: c1(cc(c(OCc2cc(OC)ccc2)cc1)Cl)C(=O)C
• Canonical SMILES: COc1cccc(c1)COc1ccc(cc1Cl)C(=O)C
• InChI: InChI=1S/C16H15ClO3/c1-11(18)13-6-7-16(15(17)9-13)20-10-12-4-3-5-14(8-12)19-2/h3-9H,10H2,1-2H3
• InChIKey: ZLFIQUARIGKWCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-chloro-4-[(3-methoxyphenyl)methoxy]phenyl}ethan-1-one
• IUPAC Traditional name: 1-{3-chloro-4-[(3-methoxyphenyl)methoxy]phenyl}ethanone
• Synonyms: 1-(3-Chloro-4-[(3-methoxybenzyl)oxy]phenyl)-1-ethanone 95%; 1-{3-Chloro-4-[(3-methoxybenzyl)oxy]phenyl}-1-ethanone

Database IDs

• MDL Number: MFCD06659577
• PubChem SID: 162046746
• PubChem CID: 2764212

CALCULATED PROPERTIES

• Acid pKa: 16.142527
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5440686
• LogD (pH = 7.4): 3.5440686
• Log P: 3.5440686
• Molar Refractivity: 78.8046 cm^3
• Polarizability: 30.57526 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109 °C; 107-109°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%