CAS No.: 75736-33-3 — Diclobutrazol (苄氯三唑醇)

1. Primary Information

English name:	Diclobutrazol
CAS No.:	75736-33-3
Molecular formula:	C₁₅H₁₉Cl₂N₃O
Molecular weight:	328.2 g/mol
SMILES:	CC(C)(C)C(C(CC1=C(C=C(C=C1)Cl)Cl)N2C=NC=N2)O
Structural class:
Other identifiers:	1 (2,4-dichlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pentan-3-ol diclobutrazol diclobutrazol, ((R,R)-(+-))-isomer diclobutrazol, ((R,S)-(+-))-isomer diclobutrazol, (S-(R,R))-isomer

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	1.2ml	1000μg/ml in methanol(anhydrous)	208	2-8℃	in stock	-
Kehua Intelligence	1.2ml	100μg/ml in methanol	80	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 1.5965 -0.0630 2.7861 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5469 0.9510 -0.7261 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8577 -0.7469 1.1578 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5510 -1.4614 -0.4080 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5838 -2.1730 0.7029 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3813 -3.2820 -1.0496 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4292 1.2013 -0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6505 -0.1562 -0.1285 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1152 -0.0884 -0.4063 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3201 0.8410 0.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8952 0.9586 -0.6294 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7860 2.1029 -1.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4071 1.9747 1.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1640 0.8575 0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0078 -2.0871 -1.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0839 0.4646 1.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5701 1.2786 -0.9996 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 -3.2885 0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4447 0.4935 0.9116 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9307 1.3075 -1.3044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8682 0.9150 -0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0762 -0.8536 -0.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9782 0.2525 -1.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6366 1.8815 0.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5484 0.5595 1.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9539 0.4640 -1.6053 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4097 0.3228 0.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4523 1.8998 -0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8015 2.4919 -1.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7103 1.5756 -2.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4140 2.9851 -1.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9501 1.4335 1.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4057 2.1756 1.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9050 2.9458 1.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8109 -0.9104 1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1282 -1.6733 -2.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8562 1.6025 -1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1568 -4.1324 0.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1773 0.1875 1.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2465 1.6412 -2.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 21 1 0 0 0 0 3 8 1 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 15 1 0 0 0 0 5 18 2 0 0 0 0 6 15 2 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 23 1 0 0 0 0 10 14 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 36 1 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 21 2 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol

4.2 InChI

InChI=1S/C15H19Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-5,7-9,13-14,21H,6H2,1-3H3

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)