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5-Chloro-2(3H)-Benzothiazolone
CAS: 20600-44-6 | C7H4ClNOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20600-44-6
Molecular Formula:
C7H4ClNOS
Molecular Mass:
185.64 g/mol
Names and Synonyms:
5-Chloro-2(3H)-Benzothiazolone
2(3H)-Benzothiazolone, 5-chloro-
2-Benzothiazolol, 5-chloro-
2-Benzothiazolinone, 5-chloro-
5-Chloro-2(3H)-benzothiazolone
5-Chloro-2-benzothiazolinone
5-Chloro-2-hydroxybenzothiazole
5-Chloro-2-benzothiazolone
5-Chloro-2-oxobenzothiazoline
5-Chloro-3H-benzothiazol-2-one
5-Chloro-1,3-benzothiazol-2(3H)-one
Identifiers:
SMILES:
Oc1nc2cc(Cl)ccc2s1
InChI:
InChI=1S/C7H4ClNOS/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)
Key Properties
Melting Point
218 °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 | 185.64 g/mol | CAS Common Chemistry |
| 185.635 g/mol | RDKit | |
| 184.970212428 g/mol | RDKit | |
| Canonical SMILES | O=C1SC2=CC=C(Cl)C=C2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4ClNOS/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=NOVHYVKPKWACML-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 218 °C | CAS Common Chemistry |
| Name | 5-Chloro-2(3H)-benzothiazolone | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 33.120000000000005 Ų | RDKit |
| LogP | 2.6553000000000004 | RDKit |
| Molar Refractivity | 46.294800000000016 | RDKit |
