CAS No.: 114369-43-6 — Fenbuconazole (腈苯唑)

1. Primary Information

English name:	Fenbuconazole
CAS No.:	114369-43-6
Molecular formula:	C₁₉H₁₇ClN₄
Molecular weight:	336.8 g/mol
SMILES:	C1=CC=C(C=C1)C(CCC2=CC=C(C=C2)Cl)(CN3C=NC=N3)C#N
Structural class:
Other identifiers:	(RS)-4-(4-chlorophenyl)-2-phenyl-2-(1H-1,2,4-triazol-1-ylmethyl)butyrontrile alpha(2-(4-chlorophenyl)ethyl)-alpha-phenyl-1H-1,2,4-triazole-1-propanentrile fenbuconazole

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	1.2ml	100μg/ml in methylbenzene:acetone(8:2)	80	2-8℃	in stock	-
Kehua Intelligence	1.2ml	100μg/ml in methanol	80	2-8℃	in stock	-
Kehua Intelligence	1.2ml	1000μg/ml in methanol	208	2-8℃	in stock	-
Kehua Intelligence	100mg	98%	1920	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 41 43 0 1 0 0 0 0 0999 V2000 7.3391 0.4925 -0.9191 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1026 1.3200 -0.8481 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9304 0.3746 -1.2830 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0330 2.0978 -0.2596 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2433 1.7725 2.3564 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8710 0.4467 0.0911 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6554 0.5827 -0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6593 1.1784 -1.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2978 -1.0313 0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6100 -0.0296 0.7931 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0501 0.1020 0.3619 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0874 1.1867 1.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8138 -1.5025 1.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1421 -1.8058 -0.9597 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6284 -0.9059 -0.3937 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7698 1.2284 0.7296 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2006 -2.8411 1.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5290 -3.1444 -0.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7426 2.3384 -0.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0583 -3.6620 0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9599 -0.7847 -0.7914 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1012 1.3497 0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0991 0.8940 -0.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6964 0.3431 -0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9054 1.6488 -0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8618 0.1361 -1.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5242 0.7009 -2.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2840 2.2058 -1.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3815 -1.0905 0.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4844 0.4517 1.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9463 -0.9100 2.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7284 -1.4267 -1.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0622 -1.7867 -0.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3142 2.0181 1.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6129 -3.2450 2.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4171 -3.7843 -1.7665 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2567 3.2079 0.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3592 -4.7044 0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4102 -1.5768 -1.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6627 2.2343 0.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0279 0.3787 -1.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 19 1 0 0 0 0 3 23 2 0 0 0 0 4 19 2 0 0 0 0 4 23 1 0 0 0 0 5 12 3 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 13 17 1 0 0 0 0 13 31 1 0 0 0 0 14 18 2 0 0 0 0 14 32 1 0 0 0 0 15 21 1 0 0 0 0 15 33 1 0 0 0 0 16 22 2 0 0 0 0 16 34 1 0 0 0 0 17 20 2 0 0 0 0 17 35 1 0 0 0 0 18 20 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 24 2 0 0 0 0 21 39 1 0 0 0 0 22 24 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butanenitrile

4.2 InChI

InChI=1S/C19H17ClN4/c20-18-8-6-16(7-9-18)10-11-19(12-21,13-24-15-22-14-23-24)17-4-2-1-3-5-17/h1-9,14-15H,10-11,13H2

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)