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Phenylglyoxal
CAS: 1075-06-5 | C8H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1075-06-5
Molecular Formula:
C8H8O3
Molecular Mass:
152.15 g/mol
Names and Synonyms:
Phenylglyoxal
Ethanone, 2,2-dihydroxy-1-phenyl-
Acetophenone, 2,2-dihydroxy-
2,2-Dihydroxy-1-phenylethanone
Phenylglyoxal hydrate
Phenylglyoxal monohydrate
Benzeneacetaldehyde, α-oxo-, aldehydo-hydrate
α,α-Dihydroxyacetophenone
NSC 249825
2-Oxo-2-phenylacetaldehyde monohydrate
2,2-Dihydroxy-1-phenylethan-1-one
Identifiers:
SMILES:
O=C(c1ccccc1)C(O)O
InChI:
InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,8,10-11H
Key Properties
Melting Point
83 °C @ Solvent: Water
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 | 152.15 g/mol | CAS Common Chemistry |
| 152.14899999999997 g/mol | RDKit | |
| 152.047344116 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Phenylglyoxal | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=CC=CC1)C(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,8,10-11H | CAS Common Chemistry |
| InChI Key | InChIKey=NBIBDIKAOBCFJN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 83 °C @ Solvent: Water | CAS Common Chemistry |
| Name | Phenylglyoxal hydrate | CAS Common Chemistry |
| Phenylglyoxal | CAS Common Chemistry | |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 0.18000000000000005 | RDKit |
| Molar Refractivity | 38.99810000000001 | RDKit |
