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Molecule
Phenylglyoxal
CAS: 1074-12-0 · C8H6O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1074-12-0
- Molecular Formula
- C8H6O2
- Molecular Mass
- 134.13 g/mol
Identifiers
CAS Registry Number
1074-12-0
SMILES
O=CC(=O)c1ccccc1
InChI Key
OJUGVDODNPJEEC-UHFFFAOYSA-N
InChI
InChI=1S/C8H6O2/c9-6-8(10)7-4-2-1-3-5-7/h1-6H
Names and Synonyms
- Phenylglyoxal Common Name
- Benzeneacetaldehyde, α-oxo- Synonym
- Glyoxal, phenyl- Synonym
- α-Oxobenzeneacetaldehyde Synonym
- Formaldehyde, benzoyl- Synonym
- Phenylglyoxal Synonym
- Phenylethanedione Synonym
- 1-Phenyl-1,2-ethanedione Synonym
- Benzoylcarboxaldehyde Synonym
- Benzoylformaldehyde Synonym
- Phenylglyoxaldehyde Synonym
- 2-Phenyl-2-oxoacetaldehyde Synonym
- 1-Phenylglyoxal Synonym
- NSC 156299 Synonym
- NSC 26909 Synonym
- NSC 627436 Synonym
- Phenylethanedial Synonym
- 2-Oxo-2-phenylethanal Synonym
- 2-Oxo-2-phenylacetaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 134.13 g/mol | CAS Common Chemistry |
| 134.134 g/mol | RDKit | |
| Canonical SMILES | O=CC(=O)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6O2/c9-6-8(10)7-4-2-1-3-5-7/h1-6H | CAS Common Chemistry |
| InChI Key | InChIKey=OJUGVDODNPJEEC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 123 °C | CAS Common Chemistry |
| Name | Phenylglyoxal | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 1.0682 | RDKit |
| Molar Refractivity | 36.836500000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 134.036779432 g/mol | RDKit |
| Boiling Point | 108-110 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 134.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6O2.
