2-chloro-1,2-bis(4-methoxyphenyl)ethan-1-one

• ChemBase ID: 229320
• Molecular Formular: C16H15ClO3
• Molecular Mass: 290.7415
• Monoisotopic Mass: 290.07097202
• SMILES: C(=O)(C(c1ccc(cc1)OC)Cl)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)C(c1ccc(cc1)OC)Cl
• InChI: InChI=1S/C16H15ClO3/c1-19-13-7-3-11(4-8-13)15(17)16(18)12-5-9-14(20-2)10-6-12/h3-10,15H,1-2H3
• InChIKey: SKMXKLIXWSDSGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1,2-bis(4-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1,2-bis(4-methoxyphenyl)ethanone
• Synonyms: 2-Chloro-1,2-bis-(4-methoxy-phenyl)-ethanone

Database IDs

• CAS Number: 71193-36-7
• MDL Number: MFCD03655004
• PubChem SID: 164285230
• PubChem CID: 3862523

CALCULATED PROPERTIES

• Acid pKa: 15.356093
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.689324
• LogD (pH = 7.4): 3.689324
• Log P: 3.689324
• Molar Refractivity: 78.4983 cm^3
• Polarizability: 30.509968 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 3.801

Product Information

• Purity: 95%