2-oxo-2-phenylethyl acetate

• ChemBase ID: 294089
• Molecular Formular: C10H10O3
• Molecular Mass: 178.1846
• Monoisotopic Mass: 178.06299418
• SMILES: CC(=O)OCC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)COC(=O)C
• InChI: InChI=1S/C10H10O3/c1-8(11)13-7-10(12)9-5-3-2-4-6-9/h2-6H,7H2,1H3
• InChIKey: BGAXCPSNMHVHJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2-phenylethyl acetate
• IUPAC Traditional name: 2-oxo-2-phenylethyl acetate
• Synonyms: 2-Oxo-2-phenylethyl acetate; 2-Acetylphenyl acetate; 2'-Acetoxyacetophenone; Acetic acid phenacyl ester; Phenacyl acetate; 2-Acetoxyacetophenone; 2'-乙酰氧基苯乙酮; 2-乙酰氧基苯乙酮

Database IDs

• CAS Number: 2243-35-8; 7250-94-4
• EC Number: 000-000-0
• MDL Number: MFCD00017223; MFCD00026205
• Beilstein Number: 1240545; 1948938
• PubChem SID: 180679620
• PubChem CID: 222851

CALCULATED PROPERTIES

• Acid pKa: 13.7234125
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1547707
• LogD (pH = 7.4): 1.1547705
• Log P: 1.1547707
• Molar Refractivity: 47.3145 cm^3
• Polarizability: 18.517588 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-50°C; 88-91°C
• Boiling Point: 110-114°C/2mm; 118°C/19mm
• Flash Point: >110°C(230°F)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否; 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%