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6-Methoxybenzothiazole
CAS: 2942-13-4 | C8H7NOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2942-13-4
Molecular Formula:
C8H7NOS
Molecular Mass:
165.22 g/mol
Names and Synonyms:
6-Methoxybenzothiazole
Benzothiazole, 6-methoxy-
6-Methoxybenzothiazole
NSC 508406
6-Methoxy-1,3-benzothiazole
Identifiers:
SMILES:
COc1ccc2ncsc2c1
InChI:
InChI=1S/C8H7NOS/c1-10-6-2-3-7-8(4-6)11-5-9-7/h2-5H,1H3
Key Properties
Melting Point
72.5-73 °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 | 165.22 g/mol | CAS Common Chemistry |
| 165.21699999999998 g/mol | RDKit | |
| 165.024834844 g/mol | RDKit | |
| Canonical SMILES | N1=CSC=2C=C(OC)C=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NOS/c1-10-6-2-3-7-8(4-6)11-5-9-7/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AHOIGFLSEXUWNV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 72.5-73 °C | CAS Common Chemistry |
| Name | 6-Methoxybenzothiazole | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 22.12 Ų | RDKit |
| LogP | 2.3049 | RDKit |
| Molar Refractivity | 46.17200000000002 | RDKit |
