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6-Chloro-2-Mercaptobenzoxazole
CAS: 22876-20-6 | C7H4ClNOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22876-20-6
Molecular Formula:
C7H4ClNOS
Molecular Mass:
185.64 g/mol
Names and Synonyms:
6-Chloro-2-Mercaptobenzoxazole
2(3H)-Benzoxazolethione, 6-chloro-
2-Benzoxazolinethione, 6-chloro-
6-Chloro-2(3H)-benzoxazolethione
6-Chloro-2-thioxobenzoxazoline
6-Chloro-2-benzoxazolinethione
6-Chloro-2-mercaptobenzoxazole
6-Chloro-1,3-benzoxazole-2-thiol
6-Chlorobenzoxazole-2-thiol
6-Chloro-2-mercaptobenzo[d]oxazole
Identifiers:
SMILES:
Sc1nc2ccc(Cl)cc2o1
InChI:
InChI=1S/C7H4ClNOS/c8-4-1-2-5-6(3-4)10-7(11)9-5/h1-3H,(H,9,11)
Key Properties
Melting Point
224-225 °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 | 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 |
| Molar Refractivity | 46.27100000000001 | RDKit |
