2-(4-chlorophenyl)-2-oxoethyl acetate

• ChemBase ID: 43077
• Molecular Formular: C10H9ClO3
• Molecular Mass: 212.62966
• Monoisotopic Mass: 212.02402183
• SMILES: C(=O)(c1ccc(cc1)Cl)COC(=O)C
• Canonical SMILES: O=C(c1ccc(cc1)Cl)COC(=O)C
• InChI: InChI=1S/C10H9ClO3/c1-7(12)14-6-10(13)8-2-4-9(11)5-3-8/h2-5H,6H2,1H3
• InChIKey: FTUYTARZCNUSDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-2-oxoethyl acetate
• IUPAC Traditional name: 2-(4-chlorophenyl)-2-oxoethyl acetate
• Synonyms: 2-(4-Chlorophenyl)-2-oxoethyl acetate

Database IDs

• CAS Number: 39561-82-5
• MDL Number: MFCD00662320
• PubChem SID: 162047840
• PubChem CID: 587254

CALCULATED PROPERTIES

• Acid pKa: 13.681311
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7588154
• LogD (pH = 7.4): 1.7588152
• Log P: 1.7588154
• Molar Refractivity: 52.1193 cm^3
• Polarizability: 20.43439 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176 °C; 174-176°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%