methyl 2-oxo-2-phenylacetate

• ChemBase ID: 146162
• Molecular Formular: C9H8O3
• Molecular Mass: 164.15802
• Monoisotopic Mass: 164.04734412
• SMILES: COC(=O)C(=O)c1ccccc1
• Canonical SMILES: COC(=O)C(=O)c1ccccc1
• InChI: InChI=1S/C9H8O3/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6H,1H3
• InChIKey: YLHXLHGIAMFFBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-oxo-2-phenylacetate
• IUPAC Traditional name: methyl 2-oxo-2-phenylacetate
• Synonyms: Methyl benzoylformate; Methyl phenylglyoxylate; Methyl 2-oxo-2-phenylacetate; Methyl phenylglyoxylate; Methyl benzoylformate; 苯乙酮酸甲酯; 苯甲酰甲酸甲酯

Database IDs

• CAS Number: 15206-55-0
• EC Number: 239-263-3
• MDL Number: MFCD00008443
• Beilstein Number: 1100868
• PubChem SID: 24896791; 162240361
• PubChem CID: 84835

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8697149
• LogD (pH = 7.4): 1.8697149
• Log P: 1.8697149
• Molar Refractivity: 43.0248 cm^3
• Polarizability: 16.677126 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 246-248 °C(lit.); 84 °C/0.1 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.155 g/mL at 25 °C(lit.); 1.163 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.526(lit.); n20/D 1.528

Safety Information

• German water hazard class: 1
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H331
• GHS Precautionary statements: P261-P311
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves; Eyeshields, Faceshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ≥94% (GC); 95+%; 98%
• Grade: technical
• Linear Formula: C6H5COCOOCH3

DETAILS

Sigma Aldrich - M30507

Packaging
5, 25 g in glass bottle