1-[4-(2-chloroethoxy)phenyl]-2-phenylbutan-1-one

• ChemBase ID: 164279
• Molecular Formular: C18H19ClO2
• Molecular Mass: 302.79526
• Monoisotopic Mass: 302.10735753
• SMILES: c1ccc(cc1)C(CC)C(=O)c1ccc(cc1)OCCCl
• Canonical SMILES: CCC(C(=O)c1ccc(cc1)OCCCl)c1ccccc1
• InChI: InChI=1S/C18H19ClO2/c1-2-17(14-6-4-3-5-7-14)18(20)15-8-10-16(11-9-15)21-13-12-19/h3-11,17H,2,12-13H2,1H3
• InChIKey: ZUVNHKQPUCOXAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-chloroethoxy)phenyl]-2-phenylbutan-1-one
• IUPAC Traditional name: 1-[4-(2-chloroethoxy)phenyl]-2-phenylbutan-1-one
• Synonyms: 1-[4-(2-Chloroethoxy)phenyl]-2-phenyl-1-butanone; 1-[4-(2-Chloroethoxy)phenyl]-2-ethyl-2-phenylethanone

Database IDs

• CAS Number: 103628-22-4
• PubChem SID: 162258414
• PubChem CID: 3653469

CALCULATED PROPERTIES

• Acid pKa: 17.489456
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.8596067
• LogD (pH = 7.4): 4.8596067
• Log P: 4.8596067
• Molar Refractivity: 86.1647 cm^3
• Polarizability: 33.511402 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; DMSO; Methanol
• Apperance: White Solid
• Melting Point: 69-92°C

DETAILS

Toronto Research Chemicals - C365783

An intermediate in the syntheis of a metabolite of the anti-cancer drug Tamoxifen.