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Molecule
Methyl 2,1,3-Benzothiadiazole-5-Carboxylate
CAS: 175204-21-4 · C8H6N2O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 175204-21-4
- Molecular Formula
- C8H6N2O2S
- Molecular Mass
- 194.22 g/mol
Identifiers
CAS Registry Number
175204-21-4
SMILES
COC(=O)c1ccc2nsnc2c1
InChI Key
LRMFSMKHXKDUDG-UHFFFAOYSA-N
InChI
InChI=1S/C8H6N2O2S/c1-12-8(11)5-2-3-6-7(4-5)10-13-9-6/h2-4H,1H3
Names and Synonyms
- Methyl 2,1,3-Benzothiadiazole-5-Carboxylate Synonym
- 2,1,3-Benzothiadiazole-5-carboxylic acid, methyl ester Synonym
- Methyl 2,1,3-benzothiadiazole-5-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.22 g/mol | CAS Common Chemistry |
| 194.215 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C=1C=CC2=NSN=C2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6N2O2S/c1-12-8(11)5-2-3-6-7(4-5)10-13-9-6/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LRMFSMKHXKDUDG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 2,1,3-benzothiadiazole-5-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 52.08 Ų | RDKit |
| LogP | 1.4778999999999998 | RDKit |
| 1.4779 | RDKit | |
| Molar Refractivity | 48.754500000000014 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 194.014998432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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100
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 194.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6N2O2S.
