Methyl phenylglyoxalate
PubChem CID: 84835
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| Compound Synonyms | Methyl benzoylformate, 15206-55-0, methyl 2-oxo-2-phenylacetate, Methyl phenylglyoxalate, Methyl oxophenylacetate, Methyl phenylglyoxylate, Benzoylformic acid methyl ester, Phenylglyoxylic acid methyl ester, Methylbenzoylformate, Phenylglyoxylic acid, methyl ester, Benzeneacetic acid, .alpha.-oxo-, methyl ester, methyl oxo(phenyl)acetate, Glyoxylic acid, phenyl-, methyl ester, NSC 171206, alpha-oxobenzeneacetic acid methyl ester, Vicure 55, 23F2045STG, EINECS 239-263-3, MFCD00008443, 81065-82-9, NSC-171206, NSC-409881, 2-Oxo-2-phenylacetic acid methyl ester, METHYL PHENYLOXOACETATE, AI3-07037, Benzeneacetic acid, alpha-oxo-, methyl ester, DTXSID9065867, CHEBI:84256, EC 239-263-3, METHOXYCARBONYL PHENYL KETONE, METHYL 2-PHENYL-2-OXOACETATE, METHYL .ALPHA.-OXOBENZENEACETATE, METHYL PHENYL-.ALPHA.-OXOACETATE, methyl benzoyl formate, UNII-23F2045STG, Methybenzoylformate, Glycopyrronium Bromide Imp. H (EP), Methyl 2-Oxo-2-phenylacetate, Methyl Benzoylformate, Glycopyrronium Bromide Impurity H, Glycopyrronium Impurity H, Benzeneacetic acid, methyl-alpha-oxo-, methyl benzoylformic acid, Benzoylformate methyl ester, Methyl oxophenylacetic acid, Methyl phenylglyoxalic acid, methyl2-oxo-2-phenylacetate, Methyl benzoylformate, 98%, Phenylglyoxylate methyl ester, SCHEMBL42428, methyl alpha-oxobenzeneacetate, Methyl 2-oxo-2-Phenylacetate (Methyl Benzoylformate), a-Oxobenzeneacetate methyl ester, benzoyl-formic acid methyl ester, DTXCID1034927, Methyl 2-oxo-2-phenylacetic acid, alpha-Oxobenzeneacetate methyl ester, a-Oxobenzeneacetic acid methyl ester, METHYL BENZOYLFORMATE [INCI], NSC171206, NSC409881, METHYL PHENYL-ALPHA-OXOACETATE, AKOS015960585, FM31120, AC-23668, Methyl benzoylformate, analytical standard, SY014788, .alpha.-Oxobenzeneacetic acid methyl ester, DB-043126, B1033, CS-0030595, NS00008812, EN300-1239558, GLYCOPYRRONIUM BROMIDE IMPURITY H [EP IMPURITY], Q27157623, F0001-0544, Z3234965409, 239-263-3 |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 180.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 2-oxo-2-phenylacetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C9H8O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YLHXLHGIAMFFBU-UHFFFAOYSA-N |
| Fcsp3 | 0.1111111111111111 |
| Logs | -1.767 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.272 |
| Compound Name | Methyl phenylglyoxalate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 164.047 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 164.047 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 164.16 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0755920000000003 |
| Inchi | InChI=1S/C9H8O3/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6H,1H3 |
| Smiles | COC(=O)C(=O)C1=CC=CC=C1 |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cnidium Officinale (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients