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NSC 8040
CAS: 95-16-9 | C7H5NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
95-16-9
Molecular Formula:
C7H5NS
Molecular Weight:
135.191 g/mol
Names and Synonyms:
NSC 8040
Benzothiazole
Benzothiazole
Benzosulfonazole
1-Thia-3-azaindene
Vangard BT
Benzo[d]thiazole
1,3-Benzothiazole
Identifiers:
SMILES:
c1ccc2scnc2c1
InChI:
InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 135.191 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 135.01427016 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 12.89 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.2962999999999996 | RDKit |
| cas-name | Benzothiazole None | Legacy Database |
| wikipedia-name | Benzothiazole None | Legacy Database |
| cas-inchi-key | InChIKey=IOJUPLGTWVMSFF-UHFFFAOYSA-N None | Legacy Database |
| molecular_mass | 135.19 g/mol | Legacy Database |
| density | 1.25 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Benzothiazole None | Legacy Database |
| cas-boiling-point | 227-228 °C @ Press: 765 Torr None | Legacy Database |
| cas-canonical-smile | N1=CSC=2C=CC=CC12 None | Legacy Database |
| cas-density | 1.246 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H None | Legacy Database |
| cas-melting-point | 2 °C None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 39.62000000000001 | RDKit |
