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  • Methyl benzoylformate
Name:Methyl benzoylformate
CAS No:15206-55-0

PRODUCT DESCRIPTION

【Name】
Methyl benzoylformate
【CAS Registry number】
15206-55-0
【Synonyms】
Benzeneacetic acid,R-oxo-,methyl ester
Phenylglyoxylic acid, methyl ester
methyl 2-oxo-2-phenyl-acetate
Benzeneacetic acid, .alpha.-oxo-, methyl ester
Glyoxylic acid, phenyl-, methyl ester
Methyl-α-oxo-phenylacetate
Vicure 55
【EINECS(EC#)】
239-263-3
【Molecular Formula】
C9H8O3 (Products with the same molecular formula)
【Molecular Weight】
164.16
【Inchi】
InChI=1/C9H8O3/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6H,1H3
【InChIKey】
YLHXLHGIAMFFBU-UHFFFAOYSA-N
【Canonical SMILES】
COC(=O)C(=O)C1=CC=CC=C1
【MOL File】
15206-55-0.mol

Chemical and Physical Properties

【Appearance】
light yellow liquid
【Density】
1.155
【Melting Point】
16°C
【Boiling Point】
246-248℃
【Vapour】
0.0263mmHg at 25°C
【Refractive Index】
1.525-1.527
【Flash Point】
103.8 °C
【Solubilities】
Insoluble
【Stability】
Stable under normal temperatures and pressures.
【HS Code】
29183000
【Storage temp】
Store in a cool, dry place. Keep container closed when not in use.
【Computed Properties】
Molecular Weight:164.15802 [g/mol]
Molecular Formula:C9H8O3
XLogP3-AA:1.7
H-Bond Donor:0
H-Bond Acceptor:3
Rotatable Bond Count:3
Exact Mass:164.047344
MonoIsotopic Mass:164.047344
Topological Polar Surface Area:43.4
Heavy Atom Count:12
Formal Charge:0
Complexity:180
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Ring Count:1
Effective Rotor Count:3
Conformer Sampling RMSD:0.6
CID Conformer Count:7

Safety and Handling

【Safety Statements 】
S24/25
【Safety】

Safety Statements: 24/25 
S24/25:Avoid contact with skin and eyes. 
WGK Germany: 1
HS Code: 29183000 

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