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1-Bromo-3-Chloro-5,5-Dimethylhydantoin
CAS: 16079-88-2 | C5H6BrClN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16079-88-2
Molecular Formula:
C5H6BrClN2O2
Molecular Mass:
241.47 g/mol
Names and Synonyms:
1-Bromo-3-Chloro-5,5-Dimethylhydantoin
2,4-Imidazolidinedione, 1-bromo-3-chloro-5,5-dimethyl-
Hydantoin, 1-bromo-3-chloro-5,5-dimethyl-
1-Bromo-3-chloro-5,5-dimethyl-2,4-imidazolidinedione
N-Bromo-N′-chloro-5,5-dimethylhydantoin
1-Bromo-3-chloro-5,5-dimethylhydantoin
Halogene T 30
Slimicide C 77P
Slimicide 78P
Nylate
BCDMH
Agribrom
Aquabrom
BromiCide
N-Monobromo-N-monochloro-5,5-dimethylhydantoin
Bromochloro-5,5-dimethylhydantoin
Aquabrome
Di-Halo
Photobrome
Ebasani 4400
Identifiers:
SMILES:
CC1(C)C(=O)N(Cl)C(=O)N1Br
InChI:
InChI=1S/C5H6BrClN2O2/c1-5(2)3(10)8(7)4(11)9(5)6/h1-2H3
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(Cl)C(=O)C(N1Br)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H6BrClN2O2/c1-5(2)3(10)8(7)4(11)9(5)6/h1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PIEXCQIOSMOEOU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Bromo-3-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 | 42.94000000000001 | RDKit |
