1-{2-[(4-chlorophenyl)methoxy]phenyl}ethan-1-one

• ChemBase ID: 41425
• Molecular Formular: C15H13ClO2
• Molecular Mass: 260.71552
• Monoisotopic Mass: 260.06040734
• SMILES: c1(C(=O)C)c(OCc2ccc(Cl)cc2)cccc1
• Canonical SMILES: Clc1ccc(cc1)COc1ccccc1C(=O)C
• InChI: InChI=1S/C15H13ClO2/c1-11(17)14-4-2-3-5-15(14)18-10-12-6-8-13(16)9-7-12/h2-9H,10H2,1H3
• InChIKey: JNNKBNAEBIMZBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(4-chlorophenyl)methoxy]phenyl}ethan-1-one
• IUPAC Traditional name: 1-{2-[(4-chlorophenyl)methoxy]phenyl}ethanone
• Synonyms: 1-{2-[(4-Chlorobenzyl)oxy]phenyl}-1-ethanone; 1-(2-[(4-CHLOROBENZYL)OXY]PHENYL)-1-ETHANONE

Database IDs

• CAS Number: 79615-80-8
• MDL Number: MFCD03001268
• PubChem SID: 162046188
• PubChem CID: 2763955

CALCULATED PROPERTIES

• Acid pKa: 15.617917
• 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: 28.030235 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75 °C; 73-75°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%