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Molecule
4-Chloro-2(3H)-Benzothiazolone
CAS: 39205-62-4 · C7H4ClNOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 39205-62-4
- Molecular Formula
- C7H4ClNOS
- Molecular Mass
- 185.64 g/mol
Identifiers
CAS Registry Number
39205-62-4
SMILES
Oc1nc2c(Cl)cccc2s1
InChI Key
MBFOZAKOORJAMK-UHFFFAOYSA-N
InChI
InChI=1S/C7H4ClNOS/c8-4-2-1-3-5-6(4)9-7(10)11-5/h1-3H,(H,9,10)
Names and Synonyms
- 4-Chloro-2(3H)-Benzothiazolone Synonym
- 2(3H)-Benzothiazolone, 4-chloro- Synonym
- 2-Benzothiazolol, 4-chloro- Synonym
- 4-Chloro-2(3H)-benzothiazolone Synonym
- 4-Chloro-2-oxobenzothiazoline Synonym
- 4-Chloro-2-hydroxybenzothiazole Synonym
- 4-Chloro-2-benzothiazolinone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 185.64 g/mol | CAS Common Chemistry |
| 185.635 g/mol | RDKit | |
| 185.625 g/mol | chempirical lib | |
| Canonical SMILES | O=C1SC=2C=CC=C(Cl)C2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4ClNOS/c8-4-2-1-3-5-6(4)9-7(10)11-5/h1-3H,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=MBFOZAKOORJAMK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 204-205 °C | CAS Common Chemistry |
| Name | 4-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 |
| 33.12 Ų | RDKit | |
| LogP | 2.6552999999999995 | RDKit |
| 2.6553 | RDKit | |
| Molar Refractivity | 46.294800000000016 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 184.970212428 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 185.64 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4ClNOS.
