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5-Chloro-2-Mercaptobenzoxazole
CAS: 22876-19-3 | C7H4ClNOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22876-19-3
Molecular Formula:
C7H4ClNOS
Molecular Mass:
185.64 g/mol
Names and Synonyms:
5-Chloro-2-Mercaptobenzoxazole
2(3H)-Benzoxazolethione, 5-chloro-
2-Benzoxazolinethione, 5-chloro-
2-Benzoxazolethiol, 5-chloro-
5-Chloro-2(3H)-benzoxazolethione
5-Chloro-2-thioxobenzoxazoline
5-Chloro-2-mercaptobenzoxazole
5-Chloro-2-benzoxazolethiol
2-Mercapto-5-chlorobenzoxazole
5-Chloro-2-benzoxazolinethione
NSC 26187
5-Chloro-1,3-benzoxazole-2-thiol
Identifiers:
SMILES:
Sc1nc2cc(Cl)ccc2o1
InChI:
InChI=1S/C7H4ClNOS/c8-4-1-2-6-5(3-4)9-7(11)10-6/h1-3H,(H,9,11)
Key Properties
Melting Point
275 °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 | |
| 186.51 g/mol | chempirical lib | |
| Canonical SMILES | S=C1OC2=CC=C(Cl)C=C2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4ClNOS/c8-4-1-2-6-5(3-4)9-7(11)10-6/h1-3H,(H,9,11) | CAS Common Chemistry |
| InChI Key | InChIKey=BOBIZYYFYLLRAH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 275 °C | CAS Common Chemistry |
| Name | 5-Chloro-2-mercaptobenzoxazole | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| 10 | chempirical lib | |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | chempirical lib | |
| Hydrogen Bond Donors | 1 | RDKit |
| 0 | chempirical lib | |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| 1 | chempirical lib | |
| Topological Polar Surface Area | 26.03 Ų | RDKit |
| 21.59 Ų | chempirical lib | |
| LogP | 2.7699000000000007 | RDKit |
| 2.7699 | RDKit | |
| 0.94 | chempirical lib | |
| Molar Refractivity | 46.27100000000001 | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
Related Molecules
Other compounds with formula C7H4ClNOS
