3-(propan-2-yl)-3,4-dihydro-1H-2λ6,1,3-benzothiadiazine-2,2,4-trione

• ChemBase ID: 157204
• Molecular Formular: C10H12N2O3S
• Molecular Mass: 240.27888
• Monoisotopic Mass: 240.05686325
• SMILES: CC(C)N1C(=O)c2ccccc2NS1(=O)=O
• Canonical SMILES: CC(N1C(=O)c2ccccc2NS1(=O)=O)C
• 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
• InChIKey: ZOMSMJKLGFBRBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propan-2-yl)-3,4-dihydro-1H-2λ^6,1,3-benzothiadiazine-2,2,4-trione
• IUPAC Traditional name: bentazon
• Synonyms: Bentazon; 3-(1-Methylethyl)-2,1,3-benzothiadiazin-4(3H)-one 2,2-Dioxide; 3,4-Dihydro-3-isopropyl-1H-2,1,3-benzothiadiazin-4-one 2,2-Dioxide; 3-Isopropyl-1H-2,1,3-benzothiadiazin-4(3H)-one 2,2-Dioxide; Basagran; Basagran 480; Basamais; Bazargan; Bendioxide; Corsar; Leader; Bentazon; 苯达松

Database IDs

• CAS Number: 25057-89-0
• EC Number: 246-585-8
• MDL Number: MFCD00078640
• Beilstein Number: 530220
• PubChem SID: 162251341; 24868805
• PubChem CID: 2328

CALCULATED PROPERTIES

• Acid pKa: 8.024053
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7557773
• LogD (pH = 7.4): 0.6759405
• Log P: 0.7569266
• Molar Refractivity: 59.7584 cm^3
• Polarizability: 23.327711 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: DK9900000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-36-43-52/53
• Safety Statements: 24-37-61
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317-H319-H412
• GHS Precautionary statements: P273-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C10H12N2O3S

DETAILS

Sigma Aldrich - 32052

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 32052.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Toronto Research Chemicals - B120580

Herbicide.

REFERENCES

• Ghirardello, D., et al.: Environ. Sci. Technol., 44, 9010 (2010)
• Frihauf, J., et al.: Weed Technol., 24, 262 (2010)
• Rotroff, D., et al.: Toxicol. Sci., 117, 348 (2010)