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Molecule
Benzothiazole
CAS: 95-16-9 · C7H5NS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 95-16-9
- Molecular Formula
- C7H5NS
- Molecular Mass
- 135.19 g/mol
Identifiers
CAS Registry Number
95-16-9
SMILES
c1ccc2scnc2c1
InChI Key
IOJUPLGTWVMSFF-UHFFFAOYSA-N
InChI
InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H
Names and Synonyms
- Benzothiazole Synonym
- Benzothiazole Synonym
- Benzosulfonazole Synonym
- 1-Thia-3-azaindene Synonym
- Vangard BT Synonym
- NSC 8040 Synonym
- Benzo[d]thiazole Synonym
- 1,3-Benzothiazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 135.19 g/mol | CAS Common Chemistry |
| 135.191 g/mol | RDKit | |
| 137.077 g/mol | chempirical lib | |
| Density | 1.25 g/cm³ | CAS Common Chemistry |
| 1.246 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Benzothiazole | CAS Common Chemistry |
| Canonical SMILES | N1=CSC=2C=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=IOJUPLGTWVMSFF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 2 °C | CAS Common Chemistry |
| Name | Benzothiazole | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| 12.36 Ų | chempirical lib | |
| LogP | 2.2962999999999996 | RDKit |
| 2.2963 | RDKit | |
| Molar Refractivity | 39.62000000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 135.01427016 g/mol | RDKit |
| Boiling Point | 227-228 °C @ 765 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 135.19 g/mol; density = 1.250 g/mL. Edit any field — others recompute live.
