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2-Chloro-6-Methoxybenzothiazole
CAS: 2605-14-3 | C8H6ClNOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2605-14-3
Molecular Formula:
C8H6ClNOS
Molecular Mass:
199.66 g/mol
Names and Synonyms:
2-Chloro-6-Methoxybenzothiazole
Benzothiazole, 2-chloro-6-methoxy-
2-Chloro-6-methoxybenzothiazole
6-Methoxy-2-chlorobenzothiazole
NSC 118120
2-Chloro-6-methoxybenzo[d]thiazole
2-Chloro-6-methoxy-1,3-benzothiazole
2-Chloro-6-(methyloxy)-1,3-benzothiazole
Identifiers:
SMILES:
COc1ccc2nc(Cl)sc2c1
InChI:
InChI=1S/C8H6ClNOS/c1-11-5-2-3-6-7(4-5)12-8(9)10-6/h2-4H,1H3
Key Properties
Boiling Point
130-133 °C @ Press: 7 Torr
CAS Common Chemistry
Melting Point
43-44 °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 | 199.66 g/mol | CAS Common Chemistry |
| 199.662 g/mol | RDKit | |
| 198.985862492 g/mol | RDKit | |
| Boiling Point | 130-133 °C @ Press: 7 Torr | CAS Common Chemistry |
| Canonical SMILES | ClC1=NC=2C=CC(OC)=CC2S1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6ClNOS/c1-11-5-2-3-6-7(4-5)12-8(9)10-6/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FVUFTABOJFRHSU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 43-44 °C | CAS Common Chemistry |
| Name | 2-Chloro-6-methoxybenzothiazole | 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 | 2.9583000000000013 | RDKit |
| Molar Refractivity | 51.18200000000002 | RDKit |
