1-[3-(chloromethyl)-4-ethoxyphenyl]ethan-1-one

• ChemBase ID: 231585
• Molecular Formular: C11H13ClO2
• Molecular Mass: 212.67272
• Monoisotopic Mass: 212.06040734
• SMILES: c1(cc(C(=O)C)ccc1OCC)CCl
• Canonical SMILES: CCOc1ccc(cc1CCl)C(=O)C
• InChI: InChI=1S/C11H13ClO2/c1-3-14-11-5-4-9(8(2)13)6-10(11)7-12/h4-6H,3,7H2,1-2H3
• InChIKey: FIPSFZJGBBXYRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(chloromethyl)-4-ethoxyphenyl]ethan-1-one
• IUPAC Traditional name: 1-[3-(chloromethyl)-4-ethoxyphenyl]ethanone
• Synonyms: 1-(3-Chloromethyl-4-ethoxy-phenyl)-ethanone

Database IDs

• CAS Number: 78927-73-8
• MDL Number: MFCD01924447
• PubChem SID: 164287495
• PubChem CID: 2578223

CALCULATED PROPERTIES

• Acid pKa: 16.239744
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3172722
• LogD (pH = 7.4): 2.3172722
• Log P: 2.3172722
• Molar Refractivity: 57.5395 cm^3
• Polarizability: 22.084326 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82°C
• Hydrophobicity(logP): 2.892

Product Information

• Purity: 95%