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

• ChemBase ID: 238198
• Molecular Formular: C10H11ClO2
• Molecular Mass: 198.64614
• Monoisotopic Mass: 198.04475727
• SMILES: C(=O)(c1ccc(cc1)OCC)CCl
• Canonical SMILES: CCOc1ccc(cc1)C(=O)CCl
• InChI: InChI=1S/C10H11ClO2/c1-2-13-9-5-3-8(4-6-9)10(12)7-11/h3-6H,2,7H2,1H3
• InChIKey: ZYLJLWLQPBRDLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 64953-82-8
• MDL Number: MFCD06655132
• PubChem SID: 164294108
• PubChem CID: 4996291

CALCULATED PROPERTIES

• Acid pKa: 15.54708
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2673738
• LogD (pH = 7.4): 2.2673738
• Log P: 2.2673738
• Molar Refractivity: 52.4258 cm^3
• Polarizability: 20.253222 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65°C
• Hydrophobicity(logP): 2.443

Product Information

• Purity: 95%