Back to Search
Molecule
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
Identifiers
CAS Registry Number
2605-14-3
SMILES
COc1ccc2nc(Cl)sc2c1
InChI Key
FVUFTABOJFRHSU-UHFFFAOYSA-N
InChI
InChI=1S/C8H6ClNOS/c1-11-5-2-3-6-7(4-5)12-8(9)10-6/h2-4H,1H3
Names and Synonyms
- 2-Chloro-6-Methoxybenzothiazole Synonym
- Benzothiazole, 2-chloro-6-methoxy- Synonym
- 2-Chloro-6-methoxybenzothiazole Synonym
- 6-Methoxy-2-chlorobenzothiazole Synonym
- NSC 118120 Synonym
- 2-Chloro-6-methoxybenzo[d]thiazole Synonym
- 2-Chloro-6-methoxy-1,3-benzothiazole Synonym
- 2-Chloro-6-(methyloxy)-1,3-benzothiazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.66 g/mol | CAS Common Chemistry |
| 199.662 g/mol | RDKit | |
| 201.545 g/mol | chempirical lib | |
| 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 |
| 21.59 Ų | chempirical lib | |
| LogP | 2.9583000000000013 | RDKit |
| 2.9583 | RDKit | |
| Molar Refractivity | 51.18200000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| Exact Mass | 198.985862492 g/mol | RDKit |
| Boiling Point | 130-133 °C @ 7 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
Convert
Quick conversion
MW = 199.66 g/mol. Edit any field — others recompute live.
