CAS No.: 141112-29-0 — Isoxaflutole (异恶唑草酮)

1. Primary Information

English name:	Isoxaflutole
CAS No.:	141112-29-0
Molecular formula:	C₁₅H₁₂F₃NO₄S
Molecular weight:	359.3 g/mol
SMILES:	CS(=O)(=O)C1=C(C=CC(=C1)C(F)(F)F)C(=O)C2=C(ON=C2)C3CC3
Structural class:
Other identifiers:	IFT cpd isoxaflutole

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	1.2ml	1000μg/ml in methanol(anhydrous)	624	2-8℃	in stock	-
Kehua Intelligence	10mg	HPLC≥99%	128	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 36 38 0 0 0 0 0 0 0999 V2000 -0.1771 -2.1256 0.7122 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.1805 1.6160 -0.5698 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.2901 -0.5497 -0.6104 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.9748 0.4851 1.2761 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8184 1.4891 1.2110 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5100 -0.2650 -1.8256 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0202 -1.6377 1.3787 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1162 -2.9714 1.4331 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7629 1.8733 2.0292 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1966 0.3032 -1.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6153 -0.0934 -0.7145 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5838 -1.1500 -0.9821 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3274 0.8666 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9878 0.8441 0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 0.2563 -0.7913 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6630 1.4667 1.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3730 0.2883 -0.5869 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0397 -0.7389 0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0881 1.3813 -1.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4216 -0.6732 0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1367 0.4197 -0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4699 1.4469 -0.8987 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3270 -3.0230 -0.7368 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6140 0.4914 -0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0281 0.7513 -1.9919 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9860 -0.0018 0.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3627 0.0850 -1.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6356 -1.6796 -1.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2561 -1.7574 -0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7014 1.6582 1.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5805 2.1884 -1.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9623 -1.4623 0.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0094 2.3063 -1.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1568 -2.5275 -1.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6573 -4.0126 -0.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5285 -3.1322 -1.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 1 8 2 0 0 0 0 1 18 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 3 24 1 0 0 0 0 4 24 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 6 15 2 0 0 0 0 9 16 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 30 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 22 2 0 0 0 0 19 31 1 0 0 0 0 20 21 2 0 0 0 0 20 32 1 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 22 33 1 0 0 0 0 23 34 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone

4.2 InChI

InChI=1S/C15H12F3NO4S/c1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8/h4-8H,2-3H2,1H3

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)