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Molecule
1,3-Dichloro-5,5-Dimethylhydantoin
CAS: 118-52-5 · C5H6Cl2N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 118-52-5
- Molecular Formula
- C5H6Cl2N2O2
- Molecular Mass
- 197.02 g/mol
Identifiers
CAS Registry Number
118-52-5
SMILES
CC1(C)C(=O)N(Cl)C(=O)N1Cl
InChI Key
KEQGZUUPPQEDPF-UHFFFAOYSA-N
InChI
InChI=1S/C5H6Cl2N2O2/c1-5(2)3(10)8(6)4(11)9(5)7/h1-2H3
Names and Synonyms
- 1,3-Dichloro-5,5-Dimethylhydantoin Synonym
- N,N′-Dichlorodimethylhydantoin Synonym
- Dantochlor RW Synonym
- 2,4-Imidazolidinedione, 1,3-dichloro-5,5-dimethyl- Synonym
- Hydantoin, 1,3-dichloro-5,5-dimethyl- Synonym
- 1,3-Dichloro-5,5-dimethyl-2,4-imidazolidinedione Synonym
- Dactin Synonym
- Dantoin Synonym
- Dichlorodimethylhydantoin Synonym
- 1,3-Dichloro-5,5-dimethylhydantoin Synonym
- Halane Synonym
- Hydan (antiseptic) Synonym
- Dichlorantin Synonym
- Daktin Synonym
- Hydan Synonym
- N,N′-Dichloro-5,5-dimethylhydantoin Synonym
- DCDMH Synonym
- NSC 33307 Synonym
- NSC 38630 Synonym
- 2,4-Dichloro-5,5-dimethylhydantoin Synonym
- Sulfochlorantin D Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 197.02 g/mol | CAS Common Chemistry |
| 197.02100000000002 g/mol | RDKit | |
| 197.021 g/mol | RDKit | |
| 197.015 g/mol | chempirical lib | |
| Density | 1.50 g/cm³ | CAS Common Chemistry |
| 1.5 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C1N(Cl)C(=O)C(N1Cl)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H6Cl2N2O2/c1-5(2)3(10)8(6)4(11)9(5)7/h1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KEQGZUUPPQEDPF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 132 °C | CAS Common Chemistry |
| Name | 1,3-Dichloro-5,5-dimethylhydantoin | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.620000000000005 Ų | RDKit |
| 40.62 Ų | RDKit | |
| 40.16 Ų | chempirical lib | |
| LogP | 1.3368 | RDKit |
| Molar Refractivity | 39.86600000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 195.980632792 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 197.02 g/mol; density = 1.500 g/mL. Edit any field — others recompute live.
