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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 Weight:
152.14899999999997 g/mol
Names and Synonyms:
Phenylglyoxal
2,2-Dihydroxy-1-phenylethan-1-one
2-Oxo-2-phenylacetaldehyde monohydrate
NSC 249825
α,α-Dihydroxyacetophenone
Benzeneacetaldehyde, α-oxo-, aldehydo-hydrate
Phenylglyoxal monohydrate
Phenylglyoxal hydrate
2,2-Dihydroxy-1-phenylethanone
Acetophenone, 2,2-dihydroxy-
Ethanone, 2,2-dihydroxy-1-phenyl-
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
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 152.15 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Phenylglyoxal | Legacy Database | |
| cas-canonical-smile | O=C(C=1C=CC=CC1)C(O)O | Legacy Database | |
| cas-inchi | InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,8,10-11H | Legacy Database | |
| cas-inchi-key | InChIKey=NBIBDIKAOBCFJN-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 83 °C @ Solvent: Water | Legacy Database | |
| cas-name | Phenylglyoxal hydrate | Legacy Database | |
| wikipedia-name | Phenylglyoxal | Legacy Database | |
| LogP | 0.18000000000000005 | RDKit | |
| Molecular | Molecular Weight | 152.14899999999997 g/mol | RDKit |
| Exact | Exact Molecular Weight | 152.047344116 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit | |
| Rotatable | Rotatable Bonds | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 57.53 Ų | RDKit |
| Molar | Molar Refractivity | 38.99810000000001 | RDKit |
