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Phenylhydantoin
CAS: 89-24-7 | C9H8N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
89-24-7
Molecular Formula:
C9H8N2O2
Molecular Mass:
176.17 g/mol
Names and Synonyms:
Phenylhydantoin
2,4-Imidazolidinedione, 5-phenyl-
Hydantoin, 5-phenyl-
5-Phenyl-2,4-imidazolidinedione
5-Phenylhydantoin
Phenylhydantoin
DL-5-Phenylhydantoin
(±)-5-Phenylhydantoin
NSC 27302
NSC 40885
NSC 51847
5-Phenylimidazoline-2,4-dione
Identifiers:
SMILES:
OC1=NC(c2ccccc2)C(O)=N1
InChI:
InChI=1S/C9H8N2O2/c12-8-7(10-9(13)11-8)6-4-2-1-3-5-6/h1-5,7H,(H2,10,11,12,13)
Key Properties
Melting Point
134-135 °C
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 | 176.17 g/mol | CAS Common Chemistry |
| 176.17499999999998 g/mol | RDKit | |
| 176.058577496 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(=O)C(N1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H8N2O2/c12-8-7(10-9(13)11-8)6-4-2-1-3-5-6/h1-5,7H,(H2,10,11,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=NXQJDVBMMRCKQG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 134-135 °C | CAS Common Chemistry |
| Name | Phenylhydantoin | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 65.18 Ų | RDKit |
| LogP | 1.6118000000000001 | RDKit |
| Molar Refractivity | 49.310600000000015 | RDKit |
