CAS No.: 106325-08-0 — Epoxiconazole (氟环唑)

1. Primary Information

English name:	Epoxiconazole
CAS No.:	106325-08-0
Molecular formula:	C₁₇H₁₃ClFN₃O
Molecular weight:	329.8 g/mol
SMILES:	C1=CC=C(C(=C1)C2C(O2)(CN3C=NC=N3)C4=CC=C(C=C4)F)Cl
Structural class:
Other identifiers:	(2RS,35R) 1-(3-(2-chlorophenyl)-2,3-epoxy-2-(4-fluorophenyl)propyl)-1H-1,2,4-triazole epoxiconazol epoxiconazole epoxyconazole

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	1000μg/ml in methylbenzene	448	RT	in stock	-
Kehua Intelligence	250mg	1000μg/ml in methylbenzene	784	RT	in stock	-
Kehua Intelligence	1g	1000μg/ml in methylbenzene	1008	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 36 39 0 1 0 0 0 0 0999 V2000 -2.2812 -2.5795 1.4083 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1428 -2.3450 -0.0356 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5130 0.1912 -1.6127 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6382 2.0805 0.5601 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7916 2.0897 1.2158 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4791 3.9727 -0.0448 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0108 -0.1222 -0.3133 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1634 -0.8700 -0.9016 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2700 0.9326 0.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3559 -0.7116 -0.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5605 -0.6271 -0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2522 -0.5280 -1.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7387 -1.4471 0.8821 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1570 -1.3537 0.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3074 0.3594 -1.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5314 -1.0799 -1.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0180 -1.9987 0.9511 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4417 3.1803 -0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4760 -1.0980 0.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6265 0.6149 -0.7569 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9143 -1.8152 -0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2108 -0.1137 0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2725 3.2684 0.8148 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 -1.8673 -1.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1625 0.5593 1.7229 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2747 1.3646 0.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9786 0.0470 -2.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0496 -1.6039 1.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8821 0.9388 -1.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2303 -0.9357 -2.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3160 -2.5724 1.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4323 3.3649 -0.7925 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9460 -1.6569 1.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1993 1.3802 -1.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2379 0.0852 0.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2318 3.6248 1.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 21 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 18 1 0 0 0 0 5 23 2 0 0 0 0 6 18 2 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 12 27 1 0 0 0 0 13 17 2 0 0 0 0 13 28 1 0 0 0 0 14 19 2 0 0 0 0 15 20 1 0 0 0 0 15 29 1 0 0 0 0 16 21 2 0 0 0 0 16 30 1 0 0 0 0 17 21 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 22 1 0 0 0 0 19 33 1 0 0 0 0 20 22 2 0 0 0 0 20 34 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

1-[[(2S,3R)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole

4.2 InChI

InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2/t16-,17-/m1/s1

4.3 InChIKey

ZMYFCFLJBGAQRS-IAGOWNOFSA-N

4.4 Canonical SMILES

C1=CC=C(C(=C1)C2C(O2)(CN3C=NC=N3)C4=CC=C(C=C4)F)Cl

4.5 Isomeric SMILES

C1=CC=C(C(=C1)[C@@H]2[C@@](O2)(CN3C=NC=N3)C4=CC=C(C=C4)F)Cl

4.6 SDF file

Coming soon

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

Coming soon

5.4 Infrared spectroscopy (IR)

Coming soon

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

Coming soon

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)