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Molecule
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
Identifiers
CAS Registry Number
127-52-6
SMILES
O=S(=O)(NCl)c1ccccc1.[Na]
InChI Key
SVPRVJIDOLJYQR-UHFFFAOYSA-N
InChI
InChI=1S/C6H6ClNO2S.Na/c7-8-11(9,10)6-4-2-1-3-5-6;/h1-5,8H;
Names and Synonyms
- Chloramine B Synonym
- Khloramin B Synonym
- Chlordetal Synonym
- Sodium benzenesulfochloramine Synonym
- Chloramine B Synonym
- Benzenesulfonamide, N-chloro-, sodium salt (1:1) Synonym
- Benzenesulfonamide, N-chloro-, sodium salt Synonym
- Chloramine-B Synonym
- Sodium, (N-chlorobenzenesulfonamido)- Synonym
- Annogen Synonym
- Benzene chloramine Synonym
- Benzenesulfochloramide sodium Synonym
- Sodium benzosulfochloramide Synonym
- Sodium, [chloro(phenylsulfonyl)amino]- Synonym
- Monochloramine B Synonym
- Sodium N-chlorobenzenesulfonamide Synonym
- N-Chlorobenzenesulfonamide sodium salt Synonym
- Chlorogen Synonym
- Neomagnol Synonym
- N-Chloro-N-sodiobenzenesulfonamide Synonym
- Sodium (phenylsulfonyl)chloramide Synonym
- Sodium N-chlorobenzenesulfonamidate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 214.63 g/mol | CAS Common Chemistry |
| 214.62900000000005 g/mol | RDKit | |
| 214.629 g/mol | RDKit | |
| 215.627 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 213.970546392 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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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 = 214.63 g/mol. Edit any field — others recompute live.
