CAS No.: 122-34-9 — Simazine (-)

1. Primary Information

English name:	Simazine
CAS No.:	122-34-9
Molecular formula:	C₇H₁₂ClN₅
Molecular weight:	201.66 g/mol
SMILES:	CCNC1=NC(=NC(=N1)Cl)NCC
Structural class:
Other identifiers:	Herbazin 50 Herbazin-50 Herbazin50 Simazine

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	250mg	HPLC≥99%	320	2-8℃	in stock	-
Kehua Intelligence	1.2ml	100μg/ml in acetone	38	2-8℃	in stock	-
Kehua Intelligence	25g	BR，96%	96	2-8℃	in stock	-
Kehua Intelligence	100g	BR，96%	288	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 25 25 0 0 0 0 0 0 0999 V2000 0.0357 -3.9062 0.0019 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3428 0.4324 0.0068 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3477 0.4677 -0.0072 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 0.4826 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2175 -1.5863 -0.0042 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1819 -1.6044 0.0029 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4493 1.8709 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4090 1.8959 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1364 -0.2509 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1298 -0.2464 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9078 2.2866 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8538 2.3565 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0224 -2.1984 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9678 2.2847 0.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9470 2.2878 -0.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9170 2.2998 -0.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8965 2.3010 0.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1853 -0.1315 0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1965 -0.0863 -0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4152 1.9030 -0.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4375 1.9014 0.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9943 3.3775 -0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3733 1.9887 0.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3955 1.9890 -0.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9065 3.4496 0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 7 1 0 0 0 0 2 9 1 0 0 0 0 2 18 1 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 3 19 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 10 2 0 0 0 0 5 13 1 0 0 0 0 6 9 1 0 0 0 0 6 13 2 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine

4.2 InChI

InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)

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)