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Phenylglyoxal
CAS: 1074-12-0 | C8H6O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1074-12-0
Molecular Formula:
C8H6O2
Molecular Weight:
134.134 g/mol
Names and Synonyms:
Phenylglyoxal
2-Oxo-2-phenylacetaldehyde
2-Oxo-2-phenylethanal
Phenylethanedial
NSC 627436
NSC 26909
NSC 156299
1-Phenylglyoxal
2-Phenyl-2-oxoacetaldehyde
Phenylglyoxaldehyde
Benzoylformaldehyde
Benzoylcarboxaldehyde
1-Phenyl-1,2-ethanedione
Phenylethanedione
Phenylglyoxal
Formaldehyde, benzoyl-
α-Oxobenzeneacetaldehyde
Glyoxal, phenyl-
Benzeneacetaldehyde, α-oxo-
Identifiers:
SMILES:
O=CC(=O)c1ccccc1
InChI:
InChI=1S/C8H6O2/c9-6-8(10)7-4-2-1-3-5-7/h1-6H
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 134.134 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 134.036779432 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 34.14 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.0682 | RDKit |
| molecular_mass | 134.13 g/mol | Legacy Database |
| cas-boiling-point | 108-110 °C @ Press: 15 Torr None | Legacy Database |
| cas-canonical-smile | O=CC(=O)C=1C=CC=CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C8H6O2/c9-6-8(10)7-4-2-1-3-5-7/h1-6H None | Legacy Database |
| cas-inchi-key | InChIKey=OJUGVDODNPJEEC-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 123 °C None | Legacy Database |
| cas-name | Phenylglyoxal None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 36.836500000000015 | RDKit |
