ethyl 2-oxo-2-phenylacetate

• ChemBase ID: 22386
• Molecular Formular: C10H10O3
• Molecular Mass: 178.1846
• Monoisotopic Mass: 178.06299418
• SMILES: O=C(C(=O)OCC)c1ccccc1
• Canonical SMILES: CCOC(=O)C(=O)c1ccccc1
• InChI: InChI=1S/C10H10O3/c1-2-13-10(12)9(11)8-6-4-3-5-7-8/h3-7H,2H2,1H3
• InChIKey: QKLCQKPAECHXCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-oxo-2-phenylacetate
• IUPAC Traditional name: ethyl 2-oxo-2-phenylacetate
• Synonyms: Ethyl benzoylformate; Ethyl phenylglyoxylate; Ethyl benzoylformate 98%; Ethyl benzoylformate; Ethyl benzoylformate; Phenylglyoxylic acid ethyl ester; Ethyl phenylglyoxylate; Ethyl 2-oxo-2-phenylacetate; α-羰基苯乙酸乙酯; 苯甲酰甲酸乙酯; 苯甲酰基甲酸乙酯

Database IDs

• CAS Number: 1603-79-8
• EC Number: 216-504-0
• MDL Number: MFCD00009120
• PubChem SID: 24855669; 160985693
• PubChem CID: 15349

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.226523
• LogD (pH = 7.4): 2.226523
• Log P: 2.226523
• Molar Refractivity: 47.7734 cm^3
• Polarizability: 18.512373 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 138-139 °C/18 mmHg(lit.); 138-139°C; 138-139°C/18mm; 138-139°C/18mm
• Flash Point: >110°C(230°F); >113 °C; >235.4 °F; 113°C
• Density: 1.122; 1.122 g/mL at 25 °C(lit.)
• Refractive Index: 1.5160; n20/D 1.516(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant/Moisture Sensitive; Moisture Sensitive
• German water hazard class: 3
• TSCA Listed: false; 是
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: C6H5COCO2C2H5

DETAILS

Sigma Aldrich - 258911

Packaging
5, 25 g in glass bottle