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Benazolin-Ethyl
CAS: 25059-80-7 | C11H10ClNO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
25059-80-7
Molecular Formula:
C11H10ClNO3S
Molecular Mass:
271.72 g/mol
Names and Synonyms:
Benazolin-Ethyl
3(2H)-Benzothiazoleacetic acid, 4-chloro-2-oxo-, ethyl ester
3-Benzothiazolineacetic acid, 4-chloro-2-oxo-, ethyl ester
4-Chloro-2-oxobenzothiazolin-3-ylacetic acid ethyl ester
Benazolin ethyl ester
Benazolin-ethyl
Galtak
Ethyl 2-(4-chloro-2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl)acetate
Identifiers:
SMILES:
CCOC(=O)Cn1c(=O)sc2cccc(Cl)c21
InChI:
InChI=1S/C11H10ClNO3S/c1-2-16-9(14)6-13-10-7(12)4-3-5-8(10)17-11(13)15/h3-5H,2,6H2,1H3
Key Properties
Melting Point
79.2 °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 | 271.72 g/mol | CAS Common Chemistry |
| 271.7250000000001 g/mol | RDKit | |
| 271.00699186 g/mol | RDKit | |
| Canonical SMILES | O=C1SC=2C=CC=C(Cl)C2N1CC(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C11H10ClNO3S/c1-2-16-9(14)6-13-10-7(12)4-3-5-8(10)17-11(13)15/h3-5H,2,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WQRCEBAZAUAUQC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 79.2 °C | CAS Common Chemistry |
| Name | Benazolin-ethyl | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 48.3 Ų | RDKit |
| LogP | 2.2795000000000005 | RDKit |
| Molar Refractivity | 67.72800000000002 | RDKit |
