2-chloro-2-oxo-1-phenylethyl acetate

• ChemBase ID: 109275
• Molecular Formular: C10H9ClO3
• Molecular Mass: 212.62966
• Monoisotopic Mass: 212.02402183
• SMILES: CC(=O)OC(C(=O)Cl)c1ccccc1
• Canonical SMILES: ClC(=O)C(c1ccccc1)OC(=O)C
• InChI: InChI=1S/C10H9ClO3/c1-7(12)14-9(10(11)13)8-5-3-2-4-6-8/h2-6,9H,1H3
• InChIKey: BERNQQVIUAZUHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-2-oxo-1-phenylethyl acetate
• IUPAC Traditional name: 2-chloro-2-oxo-1-phenylethyl acetate
• Synonyms: ACETYLMANDELIC CHLORIDE

Database IDs

• CAS Number: 1638-63-7
• EC Number: 216-674-6
• PubChem SID: 162096239
• PubChem CID: 97698

CALCULATED PROPERTIES

• Acid pKa: 12.332081
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8702906
• LogD (pH = 7.4): 1.8702856
• Log P: 1.8702908
• Molar Refractivity: 51.7138 cm^3
• Polarizability: 20.440735 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Corrosive (C)
• Risk Statements: R:34
• Safety Statements: S:26-27/28-36/37/39-46-64

DETAILS

MP Biomedicals - 05210430

MP Biomedicals Rare Chemical collection