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Molecule
Bentazon
CAS: 25057-89-0 · C10H12N2O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 25057-89-0
- Molecular Formula
- C10H12N2O3S
- Molecular Mass
- 240.28 g/mol
Identifiers
CAS Registry Number
25057-89-0
SMILES
CC(C)N1C(=O)c2ccccc2NS1(=O)=O
InChI Key
ZOMSMJKLGFBRBS-UHFFFAOYSA-N
InChI
InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3
Names and Synonyms
- Bentazon Common Name
- 1H-2,1,3-Benzothiadiazin-4(3H)-one, 3-(1-methylethyl)-, 2,2-dioxide Synonym
- 1H-2,1,3-Benzothiadiazin-4(3H)-one, 3-isopropyl-, 2,2-dioxide Synonym
- 3-Isopropyl-2,1,3-benzothiadiazin-4-one 2,2-dioxide Synonym
- 3-Isopropyl-4-oxo-2,1,3-benzothiadiazine 2,2-dioxide Synonym
- BAS 3510H Synonym
- Basagran Synonym
- Bentazon Synonym
- BAS 351H Synonym
- BAS 3510 Synonym
- BAS 3512H Synonym
- 3-Isopropyl-2,1,3-benzothiadiazine-4-one 2,2-dioxide Synonym
- 3,4-Dihydro-3-isopropyl-1H-2,1,3-benzothiadiazin-4-one 2,2-dioxide Synonym
- 3-Isopropyl-2,1,3-benzothiadiazinon-(4)-2,2-dioxide Synonym
- 3,4-Dihydro-3-isopropyl-4-oxo-1H-2,1,3-benzothiadiazine 2,2-dioxide Synonym
- 3-Isopropyl-1H-2,1,3-benzothiadiazin-4(3H)-one S,S-dioxide Synonym
- 3-Isopropyl-1H-2,1,3-benzothiadiazin-4(3H)-one 2,2-dioxide Synonym
- 3-Isopropyl-1H-2,1,3-benzothiadiazine-4(3H)-one 2,2-dioxide Synonym
- 3-Isopropyl-2,1,3-benzothiodiazin-4-one 2,2-dioxide Synonym
- Bentazone Synonym
- BAS 351-07H Synonym
- BAS 3517H Synonym
- Bendioxide Synonym
- Basagran 480 Synonym
- Leader Synonym
- Corsar Synonym
- Basamais Synonym
- Bazargan Synonym
- Basagran 480SL Synonym
- Miecaosong Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 240.28 g/mol | CAS Common Chemistry |
| 240.284 g/mol | RDKit | |
| 240.277 g/mol | chempirical lib | |
| Density | 1.41 g/cm³ | CAS Common Chemistry |
| 1.41 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Bentazon | CAS Common Chemistry |
| Canonical SMILES | O=C1C=2C=CC=CC2NS(=O)(=O)N1C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZOMSMJKLGFBRBS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 139.4-141 °C | CAS Common Chemistry |
| Name | Bentazon | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.48 Ų | RDKit |
| LogP | 1.2074999999999998 | RDKit |
| 1.2075 | RDKit | |
| 1.3 | chempirical lib | |
| Molar Refractivity | 60.29000000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 240.056863244 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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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.
External Resources
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Quick conversion
MW = 240.28 g/mol; density = 1.410 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12N2O3S.
