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Molecule
6-Chloro-2-Mercaptobenzoxazole
CAS: 22876-20-6 · C7H4ClNOS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 22876-20-6
- Molecular Formula
- C7H4ClNOS
- Molecular Mass
- 185.64 g/mol
Identifiers
CAS Registry Number
22876-20-6
SMILES
Sc1nc2ccc(Cl)cc2o1
InChI Key
HAASPZUBSZGCKU-UHFFFAOYSA-N
InChI
InChI=1S/C7H4ClNOS/c8-4-1-2-5-6(3-4)10-7(11)9-5/h1-3H,(H,9,11)
Names and Synonyms
- 6-Chloro-2-Mercaptobenzoxazole Systematic Name
- 2(3H)-Benzoxazolethione, 6-chloro- Synonym
- 2-Benzoxazolinethione, 6-chloro- Synonym
- 6-Chloro-2(3H)-benzoxazolethione Synonym
- 6-Chloro-2-thioxobenzoxazoline Synonym
- 6-Chloro-2-benzoxazolinethione Synonym
- 6-Chloro-2-mercaptobenzoxazole Synonym
- 6-Chloro-1,3-benzoxazole-2-thiol Synonym
- 6-Chlorobenzoxazole-2-thiol Synonym
- 6-Chloro-2-mercaptobenzo[d]oxazole 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 | |
| 186.51 g/mol | chempirical lib | |
| Canonical SMILES | S=C1OC2=CC(Cl)=CC=C2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4ClNOS/c8-4-1-2-5-6(3-4)10-7(11)9-5/h1-3H,(H,9,11) | CAS Common Chemistry |
| InChI Key | InChIKey=HAASPZUBSZGCKU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 224-225 °C | CAS Common Chemistry |
| Name | 6-Chloro-2-mercaptobenzoxazole | 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 | 26.03 Ų | RDKit |
| LogP | 2.7699000000000007 | RDKit |
| 2.7699 | RDKit | |
| Molar Refractivity | 46.27100000000001 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...
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200 ppm
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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.
