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Molecule
2-Chlorobenzenesulfonyl Isocyanate
CAS: 64900-65-8 · C7H4ClNO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 64900-65-8
- Molecular Formula
- C7H4ClNO3S
- Molecular Mass
- 217.63 g/mol
Identifiers
CAS Registry Number
64900-65-8
SMILES
O=C=NS(=O)(=O)c1ccccc1Cl
InChI Key
LALCDSDHLXWTTL-UHFFFAOYSA-N
InChI
InChI=1S/C7H4ClNO3S/c8-6-3-1-2-4-7(6)13(11,12)9-5-10/h1-4H
Names and Synonyms
- 2-Chlorobenzenesulfonyl Isocyanate Synonym
- 2-Chlorobenzene-1-sulfonyl isocyanate Synonym
- Benzenesulfonyl isocyanate, 2-chloro- Synonym
- 2-Chlorobenzenesulfonyl isocyanate Synonym
- o-Chlorobenzenesulfonyl isocyanate Synonym
- (o-Chlorophenyl)sulfonyl isocyanate Synonym
- (2-Chlorophenyl)sulfonyl isocyanate Synonym
- 1-Chloro-2-(isocyanatosulfonyl)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 217.63 g/mol | CAS Common Chemistry |
| 217.633 g/mol | RDKit | |
| 217.623 g/mol | chempirical lib | |
| Canonical SMILES | O=C=NS(=O)(=O)C=1C=CC=CC1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C7H4ClNO3S/c8-6-3-1-2-4-7(6)13(11,12)9-5-10/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=LALCDSDHLXWTTL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Chlorobenzenesulfonyl isocyanate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.57 Ų | RDKit |
| LogP | 1.3645 | RDKit |
| Molar Refractivity | 46.75930000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 216.960041668 g/mol | RDKit |
| Boiling Point | 160-164 °C @ 14 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 217.63 g/mol. Edit any field — others recompute live.
