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Molecule
Benazolin-Ethyl
CAS: 25059-80-7 · C11H10ClNO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 25059-80-7
- Molecular Formula
- C11H10ClNO3S
- Molecular Mass
- 271.72 g/mol
Identifiers
CAS Registry Number
25059-80-7
SMILES
CCOC(=O)Cn1c(=O)sc2cccc(Cl)c21
InChI Key
WQRCEBAZAUAUQC-UHFFFAOYSA-N
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
Names and Synonyms
- Benazolin-Ethyl Common Name
- 3(2H)-Benzothiazoleacetic acid, 4-chloro-2-oxo-, ethyl ester Synonym
- 3-Benzothiazolineacetic acid, 4-chloro-2-oxo-, ethyl ester Synonym
- 4-Chloro-2-oxobenzothiazolin-3-ylacetic acid ethyl ester Synonym
- Benazolin ethyl ester Synonym
- Benazolin-ethyl Synonym
- Galtak Synonym
- Ethyl 2-(4-chloro-2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl)acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 271.72 g/mol | CAS Common Chemistry |
| 271.7250000000001 g/mol | RDKit | |
| 271.725 g/mol | RDKit | |
| 273.608 g/mol | chempirical lib | |
| 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 |
| 4 | 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 |
| 2.2795 | RDKit | |
| Molar Refractivity | 67.72800000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| Exact Mass | 271.00699186 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 271.72 g/mol. Edit any field — others recompute live.
