CAS No.: 88671-89-0 — Myclobutanil (-)

1. Primary Information

English name:	Myclobutanil
CAS No.:	88671-89-0
Molecular formula:	C₁₅H₁₇ClN₄
Molecular weight:	288.77 g/mol
SMILES:	CCCCC(CN1C=NC=N1)(C#N)C2=CC=C(C=C2)Cl
Structural class:
Other identifiers:	(R)-2-p-chlorophenyl-2-(1H-1,2,4-triazol-1-ylmethyl)hexanenitrile myclobutanil systhane

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	1.2ml	100μg/ml in methylbenzene	80	2-8℃	in stock	-
Kehua Intelligence	100mg	HPLC≥99%	768	2-8℃	in stock	-
Kehua Intelligence	1.2ml	100μg/ml in methanol	64	-20℃，避光	in stock	-
Kehua Intelligence	1.2ml	1000 μg/mL in methanol	166	-20℃，避光	in stock	-
Kehua Intelligence	1.2ml	100μg/ml in acetone	64	2-8℃，避光	in stock	-
Kehua Intelligence	1.2ml	1000μg/ml in acetone	166	2-8℃，避光	in stock	-
Kehua Intelligence	25mg	99%	120	2-8℃	in stock	-
Kehua Intelligence	100mg	99%	280	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 37 38 0 1 0 0 0 0 0999 V2000 -3.4496 -3.5063 -1.1332 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6488 2.2986 0.3826 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9464 2.0612 0.2038 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1527 3.6680 -1.2180 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9172 -0.7918 3.1251 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7708 0.2181 0.9512 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9274 0.5381 -0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0973 1.5631 1.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7281 -0.6796 -0.5565 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3136 -0.7376 0.4161 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7494 -0.2639 -1.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4130 -0.3537 2.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9769 -1.5324 1.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5610 -0.7466 -0.9321 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5685 -1.4515 -2.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9575 -2.3982 0.8299 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5417 -1.6122 -1.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1742 3.2444 -0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2400 -2.4379 -0.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2095 2.9202 -0.7832 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6362 1.2286 0.4242 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5449 1.0810 -0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8528 2.2591 1.7914 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6084 1.3877 2.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0664 -1.4404 -0.9814 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2543 -1.1478 0.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4248 0.4957 -1.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2341 0.1869 -2.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8061 -1.5084 2.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0555 -0.1071 -1.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1226 -1.9062 -1.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2907 -1.1320 -2.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9252 -2.2172 -2.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4984 -3.0315 1.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7546 -1.6296 -2.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8508 3.5870 -0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2024 3.0034 -1.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 18 1 0 0 0 0 3 20 2 0 0 0 0 4 18 2 0 0 0 0 4 20 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 10 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 13 16 1 0 0 0 0 13 29 1 0 0 0 0 14 17 2 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 19 2 0 0 0 0 16 34 1 0 0 0 0 17 19 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 20 37 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile

4.2 InChI

InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3

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)