CAS No.: 119446-68-3 — Difenoconazole (-)

1. Primary Information

English name:	Difenoconazole
CAS No.:	119446-68-3
Molecular formula:	C₁₉H₁₇Cl₂N₃O₃
Molecular weight:	406.3 g/mol
SMILES:	CC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)OC4=CC=C(C=C4)Cl)Cl
Structural class:
Other identifiers:	difenoconazole

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	250mg	HPLC≥97%	780	2-8℃	in stock	-
Kehua Intelligence	1.2ml	1000μg/ml in acetone	248	2-8℃	in stock	-
Kehua Intelligence	1.2ml	100μg/ml in methylbenzene	120	2-8℃	in stock	-
Kehua Intelligence	1.2ml	100μg/ml in methanol	121	-20℃，避光	in stock	-
Kehua Intelligence	1.2ml	1000 μg/mL in methanol	198	-20℃，避光	in stock	-
Kehua Intelligence	1g	95%(异构体混合物)	128	2-8℃	in stock	-
Kehua Intelligence	5g	95%(异构体混合物)	262	2-8℃	in stock	-
Kehua Intelligence	25g	95%(异构体混合物)	790	2-8℃	in stock	-
Kehua Intelligence	100g	95%(异构体混合物)	1824	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 44 47 0 1 0 0 0 0 0999 V2000 2.1097 -1.1344 2.7238 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.8595 1.4783 -1.3174 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7249 -1.2926 0.1139 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9130 0.1481 -1.5451 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5512 -1.8675 0.8555 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2838 2.1048 0.4965 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5712 3.0128 -0.4363 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6299 3.4976 0.6722 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7871 -0.2314 -0.1597 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1344 -1.7638 -1.1717 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1680 0.9662 0.7097 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0872 -0.5152 -2.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3636 -0.6754 0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5043 -2.4022 -1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9809 -1.0967 1.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4263 -0.6561 -0.8914 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3337 -1.4972 1.6578 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8882 -1.0566 -0.6521 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2682 -1.4771 0.6224 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 2.3873 1.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5348 3.8412 -0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5671 -1.0785 0.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4894 0.2952 0.4835 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6336 -1.6845 -0.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5129 1.0900 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6571 -0.8898 -0.8126 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5968 0.4976 -0.6807 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3903 -2.4939 -1.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1704 1.3108 0.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2533 0.8154 1.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9427 0.1451 -1.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0099 -0.7178 -3.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8449 -2.7326 -2.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2415 -1.7048 -0.6804 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4824 -3.2664 -0.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6763 -0.3412 -1.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6402 -1.8260 2.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5891 -1.0528 -1.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7268 1.7950 1.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4353 4.7224 -0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6681 0.7790 1.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6814 -2.7643 -0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4552 2.1694 0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4954 -1.3653 -1.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 27 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 19 1 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 20 1 0 0 0 0 7 21 2 0 0 0 0 8 20 2 0 0 0 0 8 21 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 16 36 1 0 0 0 0 17 19 2 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 41 1 0 0 0 0 24 26 2 0 0 0 0 24 42 1 0 0 0 0 25 27 2 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 26 44 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

1-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole

4.2 InChI

InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3

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)