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Molecule
Methyl Phenylglyoxylate
CAS: 15206-55-0 · C9H8O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 15206-55-0
- Molecular Formula
- C9H8O3
- Molecular Mass
- 164.16 g/mol
Identifiers
CAS Registry Number
15206-55-0
SMILES
COC(=O)C(=O)c1ccccc1
InChI Key
YLHXLHGIAMFFBU-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O3/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6H,1H3
Names and Synonyms
- Methyl Phenylglyoxylate Synonym
- Benzeneacetic acid, α-oxo-, methyl ester Synonym
- Glyoxylic acid, phenyl-, methyl ester Synonym
- Phenylglyoxylic acid methyl ester Synonym
- Methyl benzoylformate Synonym
- Methyl oxophenylacetate Synonym
- Methyl phenylglyoxylate Synonym
- Methyl phenylglyoxalate Synonym
- Methyl phenyloxoacetate Synonym
- Vicure 55 Synonym
- Methyl α-oxobenzeneacetate Synonym
- α-Oxobenzeneacetic acid methyl ester Synonym
- Methyl 2-oxo-2-phenylacetate Synonym
- NSC 171206 Synonym
- NSC 409881 Synonym
- Darocur MBF Synonym
- Methyl phenyl-α-oxoacetate Synonym
- Benzoylformic acid methyl ester Synonym
- Darocur MB Synonym
- 2-Oxo-2-phenylacetic acid methyl ester Synonym
- Methyl 2-phenyl-2-oxoacetate Synonym
- Speedcure MBF Synonym
- Genocure MBF Synonym
- Methoxycarbonyl phenyl ketone Synonym
- MBF Synonym
- Irgacure MBF Synonym
- JRCure 1055 Synonym
- IHT-PI MBF Synonym
- Doublecure 200 Synonym
- PI 55 Synonym
- MBF 1055 Synonym
- SB-PI 716 Synonym
- Photoinitiator MBF Synonym
- Gencure MBF Synonym
- Omnirad MBF Synonym
- Micure MBF Synonym
- Chemcure 55 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.16 g/mol | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C(=O)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H8O3/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YLHXLHGIAMFFBU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl phenylglyoxylate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 1.0423 | RDKit |
| 0.97 | chempirical lib | |
| Molar Refractivity | 42.78850000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 164.047344116 g/mol | RDKit |
| Boiling Point | 254.6-255.6 °C @ 756 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 164.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8O3.
