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

• ChemBase ID: 235114
• Molecular Formular: C11H13ClO2
• Molecular Mass: 212.67272
• Monoisotopic Mass: 212.06040734
• SMILES: C(=O)(c1ccc(cc1)OCC)C(Cl)C
• Canonical SMILES: CCOc1ccc(cc1)C(=O)C(Cl)C
• InChI: InChI=1S/C11H13ClO2/c1-3-14-10-6-4-9(5-7-10)11(13)8(2)12/h4-8H,3H2,1-2H3
• InChIKey: LAMNMHPSWYPAHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06357865
• PubChem SID: 164291024
• PubChem CID: 4354135

CALCULATED PROPERTIES

• Acid pKa: 15.9247465
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.836138
• LogD (pH = 7.4): 2.836138
• Log P: 2.836138
• Molar Refractivity: 56.9197 cm^3
• Polarizability: 22.089624 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): 2.972

Product Information

• Purity: 95%