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3-Bromo-1-Chloro-5,5-Dimethylhydantoin
CAS: 126-06-7 | C5H6BrClN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
126-06-7
Molecular Formula:
C5H6BrClN2O2
Molecular Mass:
241.47 g/mol
Names and Synonyms:
3-Bromo-1-Chloro-5,5-Dimethylhydantoin
2,4-Imidazolidinedione, 3-bromo-1-chloro-5,5-dimethyl-
Hydantoin, 3-bromo-1-chloro-5,5-dimethyl-
3-Bromo-1-chloro-5,5-dimethyl-2,4-imidazolidinedione
1-Chloro-3-bromo-5,5-dimethylhydantoin
3-Bromo-1-chloro-5,5-dimethylhydantoin
Identifiers:
SMILES:
CC1(C)C(=O)N(Br)C(=O)N1Cl
InChI:
InChI=1S/C5H6BrClN2O2/c1-5(2)3(10)8(6)4(11)9(5)7/h1-2H3
Key Properties
Melting Point
163-164 °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 | 241.47 g/mol | CAS Common Chemistry |
| 241.472 g/mol | RDKit | |
| 239.930117212 g/mol | RDKit | |
| Canonical SMILES | O=C1N(Br)C(=O)C(N1Cl)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H6BrClN2O2/c1-5(2)3(10)8(6)4(11)9(5)7/h1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PQRDTUFVDILINV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 163-164 °C | CAS Common Chemistry |
| Name | 3-Bromo-1-chloro-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 |
| LogP | 1.4929000000000001 | RDKit |
| Molar Refractivity | 42.940000000000005 | RDKit |
