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6-Methoxy-2-Methylbenzothiazole
CAS: 2941-72-2 | C9H9NOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2941-72-2
Molecular Formula:
C9H9NOS
Molecular Mass:
179.24 g/mol
Names and Synonyms:
6-Methoxy-2-Methylbenzothiazole
Benzothiazole, 6-methoxy-2-methyl-
6-Methoxy-2-methylbenzothiazole
2-Methyl-6-methoxybenzothiazole
NSC 93804
Identifiers:
SMILES:
COc1ccc2nc(C)sc2c1
InChI:
InChI=1S/C9H9NOS/c1-6-10-8-4-3-7(11-2)5-9(8)12-6/h3-5H,1-2H3
Key Properties
Boiling Point
176 °C @ Press: 25 Torr
CAS Common Chemistry
Melting Point
182 °C (decomp)
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 | 179.24 g/mol | CAS Common Chemistry |
| 179.244 g/mol | RDKit | |
| 179.040484908 g/mol | RDKit | |
| Boiling Point | 176 °C @ Press: 25 Torr | CAS Common Chemistry |
| Canonical SMILES | N=1C=2C=CC(OC)=CC2SC1C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NOS/c1-6-10-8-4-3-7(11-2)5-9(8)12-6/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DYHLJSUORLPGNT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 182 °C (decomp) | CAS Common Chemistry |
| Name | 6-Methoxy-2-methylbenzothiazole | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.6133200000000008 | RDKit |
| Molar Refractivity | 50.90900000000003 | RDKit |
