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Molecule
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
Identifiers
CAS Registry Number
3813-05-6
SMILES
O=C(O)Cn1c(=O)sc2cccc(Cl)c21
InChI Key
HYJSGOXICXYZGS-UHFFFAOYSA-N
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)
Names and Synonyms
- Benazolin Synonym
- 3(2H)-Benzothiazoleacetic acid, 4-chloro-2-oxo- Synonym
- 3-Benzothiazolineacetic acid, 4-chloro-2-oxo- Synonym
- 4-Chloro-2-oxo-3(2H)-benzothiazoleacetic acid Synonym
- RD 7693 Synonym
- Benazolin Synonym
- Cornox CWK Synonym
- 4-Chloro-2-oxobenzothiazolin-3-ylacetic acid Synonym
- Eunasin Synonym
- Ley-Cornox Synonym
- Benazoline Synonym
- Cresopur Synonym
- Benazolin (pesticide) Synonym
- Benzar Synonym
- NSC 521058 Synonym
- 2-(4-Chloro-2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 243.67 g/mol | CAS Common Chemistry |
| 243.671 g/mol | RDKit | |
| 245.554 g/mol | chempirical lib | |
| 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 |
| 3 | 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 |
| 1.801 | RDKit | |
| Molar Refractivity | 58.73080000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| Exact Mass | 242.975691732 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
160
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120
100
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40
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 = 243.67 g/mol. Edit any field — others recompute live.
