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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 Weight:
151.18999999999997 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)
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | cas-name | 2-Benzothiazolinone | Legacy Database |
| molecular_mass | 151.19 g/mol | Legacy Database | |
| cas-boiling-point | 360 °C | Legacy Database | |
| cas-canonical-smile | O=C1SC=2C=CC=CC2N1 | Legacy Database | |
| cas-inchi | InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) | Legacy Database | |
| cas-inchi-key | InChIKey=YEDUAINPPJYDJZ-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 139 °C | Legacy Database | |
| LogP | 2.0019 | RDKit | |
| Molecular | Molecular Weight | 151.18999999999997 g/mol | RDKit |
| Exact | Exact Molecular Weight | 151.00918478 g/mol | RDKit |
| Heavy | Heavy Atom Count | 10 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 0 count | RDKit |
| Aromatic | Aromatic Ring Count | 2 count | RDKit |
| Topological | Topological Polar Surface Area | 33.120000000000005 Ų | RDKit |
| Molar | Molar Refractivity | 41.28480000000002 | RDKit |
