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Methyl Benzoylformate

CAT: 0572-TRC-M312340-1GSize: 1 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-M312340-1GSize:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
15206-55-0
Synonyms
Glycopyrronium Bromide Imp. H (EP); Methyl 2-Oxo-2-phenylacetate; Methyl Benzoylformate; Glycopyrronium Bromide Impurity H; Glycopyrronium Impurity H
Hazard Statement
May cause an allergic skin reaction
Purity
>95% (HPLC)
Smiles
COC(=O)C(=O)c1ccccc1
Molecular Formula
C9 H8 O3
Molecular Weight
164.16
InChI
InChI=1S/C9H8O3/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6H,1H3
Additionnal Information
IUPAC name: methyl 2-oxo-2-phenylacetate
Shipping Conditions
Room Temperature

Chemical Information

Methyl phenylglyoxalate

Methyl phenylglyoxalate is the methyl ester of phenylglyoxylic acid with methanol. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It is a methyl ester and an alpha-ketoester. It is functionally related to a phenylglyoxylic acid.

CAS Number15206-55-0
PubChem CID84835
IUPAC Namemethyl 2-oxo-2-phenylacetate
Molecular FormulaC9H8O3
Molecular Weight164.16
XLogP1.7
Topological Polar Surface Area43.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count12
Formal Charge0
Complexity180
SMILES
COC(=O)C(=O)C1=CC=CC=C1
InChI
InChI=1S/C9H8O3/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6H,1H3
InChIKey
YLHXLHGIAMFFBU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Methyl phenylglyoxalate
CAS: 15206-55-0
CID: 84835
Formula: C9H8O3
MW: 164.16
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight164.16
XLogP31.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass164.047344113
Monoisotopic Mass164.047344113
Topological Polar Surface Area43.4 Ų
Heavy Atom Count12
Formal Charge0
Complexity180
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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