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Chloramine B
CAS: 127-52-6 | C6H6ClNNaO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
127-52-6
Molecular Formula:
C6H6ClNNaO2S
Molecular Mass:
214.63 g/mol
Names and Synonyms:
Chloramine B
Khloramin B
Chlordetal
Sodium benzenesulfochloramine
Chloramine B
Benzenesulfonamide, N-chloro-, sodium salt (1:1)
Benzenesulfonamide, N-chloro-, sodium salt
Chloramine-B
Sodium, (N-chlorobenzenesulfonamido)-
Annogen
Benzene chloramine
Benzenesulfochloramide sodium
Sodium benzosulfochloramide
Sodium, [chloro(phenylsulfonyl)amino]-
Monochloramine B
Sodium N-chlorobenzenesulfonamide
N-Chlorobenzenesulfonamide sodium salt
Chlorogen
Neomagnol
N-Chloro-N-sodiobenzenesulfonamide
Sodium (phenylsulfonyl)chloramide
Sodium N-chlorobenzenesulfonamidate
Identifiers:
SMILES:
O=S(=O)(NCl)c1ccccc1.[Na]
InChI:
InChI=1S/C6H6ClNO2S.Na/c7-8-11(9,10)6-4-2-1-3-5-6;/h1-5,8H;
Key Properties
Melting Point
170-173 °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 | 214.63 g/mol | CAS Common Chemistry |
| 214.62900000000005 g/mol | RDKit | |
| 213.970546392 g/mol | RDKit | |
| Canonical SMILES | [Na].O=S(=O)(NCl)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H6ClNO2S.Na/c7-8-11(9,10)6-4-2-1-3-5-6;/h1-5,8H; | CAS Common Chemistry |
| InChI Key | InChIKey=SVPRVJIDOLJYQR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 170-173 °C | CAS Common Chemistry |
| Name | Chloramine B | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.17 Ų | RDKit |
| LogP | 0.7379 | RDKit |
| Molar Refractivity | 48.370500000000014 | RDKit |
