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Phenylglyoxylic Acid
CAS: 611-73-4 | C8H6O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
611-73-4
Molecular Formula:
C8H6O3
Molecular Mass:
150.13 g/mol
Names and Synonyms:
Phenylglyoxylic Acid
Benzeneacetic acid, α-oxo-
Glyoxylic acid, phenyl-
α-Oxobenzeneacetic acid
Benzoylformic acid
Formic acid, benzoyl-
Phenylglyoxylic acid
Phenylgloxylic acid
Oxophenylacetic acid
α-Ketophenylacetic acid
2-Oxo-2-phenylacetic acid
Phenyloxoacetic acid
NSC 28293
2-Oxo-2-phenylethanoic acid
CAA 0869
LFC 1849
2-Oxo-2-phenylacetate
Identifiers:
SMILES:
O=C(O)C(=O)c1ccccc1
InChI:
InChI=1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11)
Key Properties
Boiling Point
163 °C
CAS Common Chemistry
Melting Point
66 °C
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 | 150.13 g/mol | CAS Common Chemistry |
| 150.13299999999998 g/mol | RDKit | |
| 150.03169405199998 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Phenylglyoxylic_acid | CAS Common Chemistry |
| Boiling Point | 163 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(=O)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=FAQJJMHZNSSFSM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 66 °C | CAS Common Chemistry |
| Name | Phenylglyoxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 54.37 Ų | RDKit |
| LogP | 0.9539000000000001 | RDKit |
| Molar Refractivity | 38.40830000000002 | RDKit |
