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Molecule
3-Chloro-1,2-Benzisothiazole
CAS: 7716-66-7 · C7H4ClNS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7716-66-7
- Molecular Formula
- C7H4ClNS
- Molecular Mass
- 169.64 g/mol
Identifiers
CAS Registry Number
7716-66-7
SMILES
Clc1nsc2ccccc12
InChI Key
BCPVKLRBQLRWDQ-UHFFFAOYSA-N
InChI
InChI=1S/C7H4ClNS/c8-7-5-3-1-2-4-6(5)10-9-7/h1-4H
Names and Synonyms
- 3-Chloro-1,2-Benzisothiazole Synonym
- 1,2-Benzisothiazole, 3-chloro- Synonym
- 3-Chloro-1,2-benzisothiazole Synonym
- 3-Chlorobenzo[d]isothiazole Synonym
- 3-Chloro-1,2-benzothiazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 169.64 g/mol | CAS Common Chemistry |
| 169.636 g/mol | RDKit | |
| 171.519 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=NSC=2C=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4ClNS/c8-7-5-3-1-2-4-6(5)10-9-7/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=BCPVKLRBQLRWDQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 40 °C | CAS Common Chemistry |
| Name | 3-Chloro-1,2-benzisothiazole | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| 12.36 Ų | chempirical lib | |
| LogP | 2.949700000000001 | RDKit |
| 2.9497 | RDKit | |
| Molar Refractivity | 44.63000000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 168.975297808 g/mol | RDKit |
| Boiling Point | 122 °C @ 10 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 = 169.64 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4ClNS.
