1-(3-chloro-4-ethoxyphenyl)ethan-1-one

• ChemBase ID: 35161
• Molecular Formular: C10H11ClO2
• Molecular Mass: 198.64614
• Monoisotopic Mass: 198.04475727
• SMILES: c1(cc(c(cc1)OCC)Cl)C(=O)C
• Canonical SMILES: CCOc1ccc(cc1Cl)C(=O)C
• InChI: InChI=1S/C10H11ClO2/c1-3-13-10-5-4-8(7(2)12)6-9(10)11/h4-6H,3H2,1-2H3
• InChIKey: MWQVRYBEWMUXQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-4-ethoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(3-chloro-4-ethoxyphenyl)ethanone
• Synonyms: 1-(3-Chloro-4-ethoxyphenyl)ethanone

Database IDs

• CAS Number: 37612-59-2
• MDL Number: MFCD09754928
• PubChem SID: 160998468
• PubChem CID: 12306482

CALCULATED PROPERTIES

• Acid pKa: 16.147648
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3340747
• LogD (pH = 7.4): 2.3340747
• Log P: 2.3340747
• Molar Refractivity: 52.4774 cm^3
• Polarizability: 20.319965 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false