1-{4-[(4-chlorophenyl)methoxy]phenyl}ethan-1-one

• ChemBase ID: 61168
• Molecular Formular: C15H13ClO2
• Molecular Mass: 260.71552
• Monoisotopic Mass: 260.06040734
• SMILES: C(=O)(c1ccc(OCc2ccc(Cl)cc2)cc1)C
• Canonical SMILES: Clc1ccc(cc1)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C15H13ClO2/c1-11(17)13-4-8-15(9-5-13)18-10-12-2-6-14(16)7-3-12/h2-9H,10H2,1H3
• InChIKey: FSWVMYKVMVKHDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(4-chlorophenyl)methoxy]phenyl}ethan-1-one
• IUPAC Traditional name: 1-{4-[(4-chlorophenyl)methoxy]phenyl}ethanone
• Synonyms: 1-{4-[(4-Chlorobenzyl)oxy]phenyl}ethanone

Database IDs

• MDL Number: MFCD03881319
• PubChem SID: 162026909
• PubChem CID: 580653

CALCULATED PROPERTIES

• Acid pKa: 16.271011
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7017398
• LogD (pH = 7.4): 3.7017398
• Log P: 3.7017398
• Molar Refractivity: 72.3414 cm^3
• Polarizability: 28.027681 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false