CAS No.: 104206-82-8 — Mesotrione (甲基磺草酮)

1. Primary Information

English name:	Mesotrione
CAS No.:	104206-82-8
Molecular formula:	C₁₄H₁₃NO₇S
Molecular weight:	339.32 g/mol
SMILES:	CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)[N+](=O)[O-]
Structural class:
Other identifiers:	(2-nitro-4-(methylsullfonyl))benzoylcyclohexane-1,3-dione Callisto herbicide mesotrione

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	1ml	1000μg/ml in acetonitrile	312	RT	in stock	-
Kehua Intelligence	1.2ml	100μg/ml in acetonitrile	152	RT	in stock	-
Kehua Intelligence	100mg	98%	1104	RT	in stock	-
Kehua Intelligence	25g	≥98%(HPLC)	72	RT	in stock	-
Kehua Intelligence	100g	≥98%(HPLC)	256	RT	in stock	-
Kehua Intelligence	500g	≥98%(HPLC)	1040	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 36 37 0 0 0 0 0 0 0999 V2000 -4.5076 -0.6769 0.0482 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2141 -1.7528 -1.5512 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0726 1.6376 -0.1818 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7733 0.8660 1.7734 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8761 -1.7155 0.9997 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2305 0.5875 0.0424 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2042 3.2650 -0.8402 O 0 5 0 0 0 0 0 0 0 0 0 0 0.8125 2.6462 -0.2328 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4116 2.4150 -0.3709 N 0 3 0 0 0 0 0 0 0 0 0 0 2.2846 0.0555 -0.3983 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 -1.8837 -0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0757 -2.4048 -0.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6153 -0.5746 0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1401 -1.3937 -0.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7070 0.4664 -0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3508 0.3959 0.7195 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1096 0.1584 0.5415 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9190 1.1441 0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8025 -0.3528 0.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5993 -1.0751 0.9189 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2812 0.8859 -0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9616 -1.3333 0.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6461 -1.3604 -1.5879 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0146 0.6474 -1.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1729 -2.6280 0.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8247 -1.7321 -1.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7400 -2.6057 0.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0161 -3.3372 -0.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6473 -0.2108 0.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3395 -0.7030 1.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -1.8424 1.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9503 1.6350 -0.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3444 -2.3071 1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0497 -2.2730 -1.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6978 -1.5914 -1.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2955 -0.6226 -2.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 19 1 0 0 0 0 1 23 1 0 0 0 0 2 14 2 0 0 0 0 3 15 2 0 0 0 0 4 16 2 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 9 18 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 14 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 15 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 22 2 0 0 0 0 20 31 1 0 0 0 0 21 32 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 M CHG 2 7 -1 9 1

4. International Nomenclature & Identifiers

4.1 IUPAC Name

2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione

4.2 InChI

InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3

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)