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Molecule
Phenylglyoxal
CAS: 1075-06-5 · C8H8O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1075-06-5
- Molecular Formula
- C8H8O3
- Molecular Mass
- 152.15 g/mol
Identifiers
CAS Registry Number
1075-06-5
SMILES
O=C(c1ccccc1)C(O)O
InChI Key
NBIBDIKAOBCFJN-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,8,10-11H
Names and Synonyms
- Phenylglyoxal Common Name
- Ethanone, 2,2-dihydroxy-1-phenyl- Synonym
- Acetophenone, 2,2-dihydroxy- Synonym
- 2,2-Dihydroxy-1-phenylethanone Synonym
- Phenylglyoxal hydrate Synonym
- Phenylglyoxal monohydrate Synonym
- Benzeneacetaldehyde, α-oxo-, aldehydo-hydrate Synonym
- α,α-Dihydroxyacetophenone Synonym
- NSC 249825 Synonym
- 2-Oxo-2-phenylacetaldehyde monohydrate Synonym
- 2,2-Dihydroxy-1-phenylethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.15 g/mol | CAS Common Chemistry |
| 152.14899999999997 g/mol | RDKit | |
| 152.149 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 |
| 0.18 | RDKit | |
| Molar Refractivity | 38.99810000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 152.047344116 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 152.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8O3.
