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2-Methylbenzothiazole
CAS: 120-75-2 | C8H7NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
120-75-2
Molecular Formula:
C8H7NS
Molecular Mass:
149.22 g/mol
Names and Synonyms:
2-Methylbenzothiazole
Benzothiazole, 2-methyl-
2-Methylbenzothiazole
NSC 3825
2-Methyl-1,3-benzothiazole
2-Methylbenzo[d]thiazole
Identifiers:
SMILES:
Cc1nc2ccccc2s1
InChI:
InChI=1S/C8H7NS/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3
Key Properties
Boiling Point
238 °C
CAS Common Chemistry
Melting Point
14 °C
CAS Common Chemistry
Density
1.17 g/cm³
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 | 149.22 g/mol | CAS Common Chemistry |
| 149.21799999999996 g/mol | RDKit | |
| 149.029920224 g/mol | RDKit | |
| Density | 1.17 g/cm³ | CAS Common Chemistry |
| 1.1697 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | N=1C=2C=CC=CC2SC1C | CAS Common Chemistry |
| Boiling Point | 238 °C | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NS/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DXYYSGDWQCSKKO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 14 °C | CAS Common Chemistry |
| Name | 2-Methylbenzothiazole | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 |
| LogP | 2.6047200000000013 | RDKit |
| Molar Refractivity | 44.35700000000002 | RDKit |
