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Methyl Phenylglyoxylate
CAS: 15206-55-0 | C9H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15206-55-0
Molecular Formula:
C9H8O3
Molecular Mass:
164.16 g/mol
Names and Synonyms:
Methyl Phenylglyoxylate
Benzeneacetic acid, α-oxo-, methyl ester
Glyoxylic acid, phenyl-, methyl ester
Phenylglyoxylic acid methyl ester
Methyl benzoylformate
Methyl oxophenylacetate
Methyl phenylglyoxylate
Methyl phenylglyoxalate
Methyl phenyloxoacetate
Vicure 55
Methyl α-oxobenzeneacetate
α-Oxobenzeneacetic acid methyl ester
Methyl 2-oxo-2-phenylacetate
NSC 171206
NSC 409881
Darocur MBF
Methyl phenyl-α-oxoacetate
Benzoylformic acid methyl ester
Darocur MB
2-Oxo-2-phenylacetic acid methyl ester
Methyl 2-phenyl-2-oxoacetate
Speedcure MBF
Genocure MBF
Methoxycarbonyl phenyl ketone
MBF
Irgacure MBF
JRCure 1055
IHT-PI MBF
Doublecure 200
PI 55
MBF 1055
SB-PI 716
Photoinitiator MBF
Gencure MBF
Omnirad MBF
Micure MBF
Chemcure 55
Identifiers:
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
Key Properties
Boiling Point
254.6-255.6 °C @ Press: 756 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.16 g/mol | CAS Common Chemistry |
| 164.047344116 g/mol | RDKit | |
| Boiling Point | 254.6-255.6 °C @ Press: 756 Torr | 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 |
| LogP | 1.0423 | RDKit |
| Molar Refractivity | 42.78850000000002 | RDKit |
