CAS No.: 25057-89-0 — Bentazone (乙醇中苯达松)

1. Primary Information

English name:	Bentazone
CAS No.:	25057-89-0
Molecular formula:	C₁₀H₁₂N₂O₃S
Molecular weight:	240.28 g/mol
SMILES:	CC(C)N1C(=O)C2=CC=CC=C2NS1(=O)=O
Structural class:
Other identifiers:	Basagran bentazon bentazone bentazone sodium

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	1.2ml	100μg/ml in ethanol	64	-20℃，避光	in stock	-
Kehua Intelligence	1.2ml	1000 μg/mL in ethanol	166	-20℃，避光	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 28 29 0 0 0 0 0 0 0999 V2000 1.0158 1.6193 -0.2026 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8330 1.7840 -1.6331 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9584 2.4574 0.5151 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5984 -2.2567 0.1374 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3582 -0.0405 0.1122 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4943 1.7585 0.5769 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7896 -0.4333 -0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3370 -1.0599 0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0752 -0.5971 0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4505 0.7407 0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9011 -1.4926 -1.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3084 -0.9415 1.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0699 -1.5601 -0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8066 1.0915 0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4174 -1.1968 -0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7860 0.1271 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3871 0.4335 -0.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8901 2.7063 0.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9382 -1.5327 -1.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6758 -2.5058 -0.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2745 -1.2602 -1.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2142 -0.1678 2.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3661 -1.2149 1.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7591 -1.8212 1.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8167 -2.6052 -0.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1114 2.1193 0.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1790 -1.9506 -0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8351 0.4077 0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 4 8 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 10 1 0 0 0 0 6 18 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 15 1 0 0 0 0 13 25 1 0 0 0 0 14 16 1 0 0 0 0 14 26 1 0 0 0 0 15 16 2 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one

4.2 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

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 13C nuclear magnetic resonance (13C NMR)

5.2 1H nuclear magnetic resonance (1H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)