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Phenytoin
CAS: 57-41-0 | C15H12N2O2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
57-41-0
Molecular Formula:
C15H12N2O2
Molecular Mass:
252.27 g/mol
Names and Synonyms:
Phenytoin
2,4-Imidazolidinedione, 5,5-diphenyl-
Hydantoin, 5,5-diphenyl-
5,5-Diphenyl-2,4-imidazolidinedione
Denyl
Dihycon
Di-Lan
Dintoina
Diphantoin
Diphedan
Diphenylhydantoin
DPH
Hidantal
Lepitoin
Phenytoin
Sodanton
Zentropil
Aleviatin
Di-Hydan
Dilabid
Phenytoine
5,5-Diphenylhydantoin
Diphenylan
Lehydan
Hydantol
Ekko
NSC 8722
Diphenat
5,5-Diphenyl-1H-imidazolidine-2,4-dione
Phenytek
5,5-Diphenylimidazoline-2,4-dione
Phenytoinum
Phenytin
Ipanten
Identifiers:
SMILES:
OC1=NC(c2ccccc2)(c2ccccc2)C(O)=N1
InChI:
InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19)
Key Properties
Melting Point
286 °C
CAS Common Chemistry
Density
1.26 g/cm³
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 | 252.27 g/mol | CAS Common Chemistry |
| 252.273 g/mol | RDKit | |
| 252.089877624 g/mol | RDKit | |
| Density | 1.26 g/cm³ | CAS Common Chemistry |
| 1.26 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C1NC(=O)C(N1)(C=2C=CC=CC2)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=CXOFVDLJLONNDW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 286 °C | CAS Common Chemistry |
| Name | Phenytoin | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 65.18 Ų | RDKit |
| LogP | 2.8143000000000002 | RDKit |
| Molar Refractivity | 73.79160000000003 | RDKit |
