2-chloro-1-(4-phenoxyphenyl)ethan-1-one

• ChemBase ID: 255728
• Molecular Formular: C14H11ClO2
• Molecular Mass: 246.68894
• Monoisotopic Mass: 246.04475727
• SMILES: C(=O)(c1ccc(Oc2ccccc2)cc1)CCl
• Canonical SMILES: ClCC(=O)c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C14H11ClO2/c15-10-14(16)11-6-8-13(9-7-11)17-12-4-2-1-3-5-12/h1-9H,10H2
• InChIKey: KXYJNSJYQCRPRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(4-phenoxyphenyl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(4-phenoxyphenyl)ethanone
• Synonyms: 2-chloro-1-(4-phenoxyphenyl)ethanone

Database IDs

• MDL Number: MFCD00997177
• PubChem SID: 164311638
• PubChem CID: 296863

CALCULATED PROPERTIES

• Acid pKa: 15.478331
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5685244
• LogD (pH = 7.4): 3.5685244
• Log P: 3.5685244
• Molar Refractivity: 67.4548 cm^3
• Polarizability: 26.203794 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C
• Hydrophobicity(logP): 3.792

Product Information

• Purity: 95%