CAS No.: 116255-48-2 — Bromuconazole (糠菌唑)

1. Primary Information

English name:	Bromuconazole
CAS No.:	116255-48-2
Molecular formula:	C₁₃H₁₂BRCl₂N₃O
Molecular weight:	377.1 g/mol
SMILES:	C1C(COC1(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl)Br
Structural class:
Other identifiers:	bromuconazole

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	1.2ml	1000μg/ml in methylbenzene	312	RT	in stock	-
Kehua Intelligence	1.2ml	100μg/ml in methylbenzene	152	RT	in stock	-
Kehua Intelligence	1.2ml	1000μg/ml in methanol	464	RT	in stock	-
Kehua Intelligence	10mg	98%	416	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 32 34 0 1 0 0 0 0 0999 V2000 1.6233 3.4683 -0.8752 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.0409 0.1324 2.7831 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.1619 -2.4700 -0.7463 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2010 1.4690 -0.9254 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1002 -0.8769 0.4125 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4780 -2.0408 0.6045 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2034 -2.2213 -0.8865 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5933 1.0921 0.3323 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2358 2.4187 1.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1615 3.4242 -0.0904 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6587 0.3173 1.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1650 2.8939 -1.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6163 0.1892 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3992 -0.2815 1.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9297 -0.1624 -1.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4957 -1.1039 0.8872 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0261 -0.9846 -1.4798 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1197 -0.9799 -0.4678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8092 -1.4554 -0.4258 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1856 -2.8284 -0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6751 2.4259 1.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0565 2.7180 1.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3674 4.4512 0.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5606 0.9380 1.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3996 0.0122 2.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1690 3.2640 -0.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9509 3.1381 -2.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3475 0.1760 -2.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1074 -1.4722 1.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2584 -1.2515 -2.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7539 -0.1566 -0.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9518 -3.8776 -0.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 14 1 0 0 0 0 3 19 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 18 1 0 0 0 0 6 20 2 0 0 0 0 7 18 2 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 12 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 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 15 17 2 0 0 0 0 15 28 1 0 0 0 0 16 19 2 0 0 0 0 16 29 1 0 0 0 0 17 19 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 20 32 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

1-[[4-bromo-2-(2,4-dichlorophenyl)oxolan-2-yl]methyl]-1,2,4-triazole

4.2 InChI

InChI=1S/C13H12BrCl2N3O/c14-9-4-13(20-5-9,6-19-8-17-7-18-19)11-2-1-10(15)3-12(11)16/h1-3,7-9H,4-6H2

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)