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Molecule
Phenylglyoxylic Acid
CAS: 611-73-4 · C8H6O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 611-73-4
- Molecular Formula
- C8H6O3
- Molecular Mass
- 150.13 g/mol
Identifiers
CAS Registry Number
611-73-4
SMILES
O=C(O)C(=O)c1ccccc1
InChI Key
FAQJJMHZNSSFSM-UHFFFAOYSA-N
InChI
InChI=1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11)
Names and Synonyms
- Phenylglyoxylic Acid Common Name
- Benzeneacetic acid, α-oxo- Synonym
- Glyoxylic acid, phenyl- Synonym
- α-Oxobenzeneacetic acid Synonym
- Benzoylformic acid Synonym
- Formic acid, benzoyl- Synonym
- Phenylglyoxylic acid Synonym
- Phenylgloxylic acid Synonym
- Oxophenylacetic acid Synonym
- α-Ketophenylacetic acid Synonym
- 2-Oxo-2-phenylacetic acid Synonym
- Phenyloxoacetic acid Synonym
- NSC 28293 Synonym
- 2-Oxo-2-phenylethanoic acid Synonym
- CAA 0869 Synonym
- LFC 1849 Synonym
- 2-Oxo-2-phenylacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.13 g/mol | CAS Common Chemistry |
| 150.13299999999998 g/mol | RDKit | |
| 150.133 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 |
| 0.9539 | RDKit | |
| Molar Refractivity | 38.40830000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 150.03169405199998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
80
60
40
20
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.
External Resources
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MW = 150.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6O3.
