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Benazolin
CAS: 3813-05-6 | C9H6ClNO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3813-05-6
Molecular Formula:
C9H6ClNO3S
Molecular Mass:
243.67 g/mol
Names and Synonyms:
Benazolin
3(2H)-Benzothiazoleacetic acid, 4-chloro-2-oxo-
3-Benzothiazolineacetic acid, 4-chloro-2-oxo-
4-Chloro-2-oxo-3(2H)-benzothiazoleacetic acid
RD 7693
Benazolin
Cornox CWK
4-Chloro-2-oxobenzothiazolin-3-ylacetic acid
Eunasin
Ley-Cornox
Benazoline
Cresopur
Benazolin (pesticide)
Benzar
NSC 521058
2-(4-Chloro-2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl)acetic acid
Identifiers:
SMILES:
O=C(O)Cn1c(=O)sc2cccc(Cl)c21
InChI:
InChI=1S/C9H6ClNO3S/c10-5-2-1-3-6-8(5)11(4-7(12)13)9(14)15-6/h1-3H,4H2,(H,12,13)
Key Properties
Melting Point
193 °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 | 243.67 g/mol | CAS Common Chemistry |
| 243.671 g/mol | RDKit | |
| 242.975691732 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CN1C(=O)SC=2C=CC=C(Cl)C21 | CAS Common Chemistry |
| InChI | InChI=1S/C9H6ClNO3S/c10-5-2-1-3-6-8(5)11(4-7(12)13)9(14)15-6/h1-3H,4H2,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=HYJSGOXICXYZGS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 193 °C | CAS Common Chemistry |
| Name | Benazolin | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 59.3 Ų | RDKit |
| LogP | 1.8010000000000004 | RDKit |
| Molar Refractivity | 58.73080000000001 | RDKit |
