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2-Benzothiazolinone
CAS: 934-34-9 | C7H5NOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
934-34-9
Molecular Formula:
C7H5NOS
Molecular Mass:
151.19 g/mol
Names and Synonyms:
2-Benzothiazolinone
2(3H)-Benzothiazolone
2-Benzothiazolinone
2-Hydroxybenzothiazole
2-Benzothiazolol
Benzothiazolone
2-Benzothiazolone
2-Oxobenzothiazole
NSC 26422
NSC 33823
NSC 7706
1,3-Benzothiazol-2(3H)-one
2,3-Dihydro-1,3-benzothiazol-2-one
1,3-Benzothiazol-2-ol
Identifiers:
SMILES:
Oc1nc2ccccc2s1
InChI:
InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)
Key Properties
Boiling Point
360 °C
CAS Common Chemistry
Melting Point
139 °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 | 151.19 g/mol | CAS Common Chemistry |
| 151.18999999999997 g/mol | RDKit | |
| 151.00918478 g/mol | RDKit | |
| Boiling Point | 360 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1SC=2C=CC=CC2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=YEDUAINPPJYDJZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 139 °C | CAS Common Chemistry |
| Name | 2-Benzothiazolinone | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 2.0019 | RDKit |
| Molar Refractivity | 41.28480000000002 | RDKit |
