CAS No.: 149508-90-7 — Simeconazole (硅氟唑)

1. Primary Information

English name:	Simeconazole
CAS No.:	149508-90-7
Molecular formula:	C₁₄H₂₀FN₃OSI
Molecular weight:	293.41 g/mol
SMILES:	C[Si](C)(C)CC(CN1C=NC=N1)(C2=CC=C(C=C2)F)O
Structural class:
Other identifiers:	2-(4-fluorophenyl)-1-(1H-1,2,4-triazol-1-yl)-3-trimethylsilylpropan-2-ol simeconazole

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	1.2ml	100μg/ml in methylbenzene	248	2-8℃	in stock	-
Kehua Intelligence	1.2ml	1000μg/ml in methanol	728	2-8℃	in stock	-
Kehua Intelligence	10mg	99%	600	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 40 41 0 1 0 0 0 0 0999 V2000 3.1298 1.2133 0.0058 Si 0 0 0 0 0 0 0 0 0 0 0 0 0.2210 -4.5215 -0.1747 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0843 1.6722 -1.1780 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3353 1.2187 0.4454 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9609 2.0101 -0.4210 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1665 0.1299 0.0730 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4961 1.6670 0.7647 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1930 1.0910 0.1307 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0205 1.5987 0.9661 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5158 1.9474 1.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3733 -0.6276 -0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3367 1.9736 -1.6761 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2003 -0.4375 0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2806 -1.1598 1.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1270 -1.0295 -1.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2883 -2.5527 1.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1346 -2.4223 -1.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0372 0.1097 0.7424 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2153 -3.1839 -0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0756 1.3034 -0.6194 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4345 2.7633 0.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5371 1.3879 1.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9834 1.2496 2.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0224 2.6967 0.9953 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 3.0333 1.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4291 1.5190 2.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4966 1.7041 0.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4344 -0.8500 -0.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0922 -1.1026 0.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8387 -1.1011 -0.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6267 1.5493 -2.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1748 3.0552 -1.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3449 1.7974 -2.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8102 1.5111 -1.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3421 -0.6867 2.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0694 -0.4737 -2.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3519 -3.1459 2.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0791 -2.9146 -2.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7152 -0.6593 1.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8456 1.6541 -1.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 19 1 0 0 0 0 3 8 1 0 0 0 0 3 34 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 20 2 0 0 0 0 6 18 2 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 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 12 33 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 17 2 0 0 0 0 15 36 1 0 0 0 0 16 19 2 0 0 0 0 16 37 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 20 40 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

2-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)-3-trimethylsilylpropan-2-ol

4.2 InChI

InChI=1S/C14H20FN3OSi/c1-20(2,3)9-14(19,8-18-11-16-10-17-18)12-4-6-13(15)7-5-12/h4-7,10-11,19H,8-9H2,1-3H3

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)