CAS No.: 69004-03-1 — Toltrazuril (托曲珠利)

1. Primary Information

English name:	Toltrazuril
CAS No.:	69004-03-1
Molecular formula:	C₁₈H₁₄F₃N₃O₄S
Molecular weight:	425.4 g/mol
SMILES:	CC1=C(C=CC(=C1)N2C(=O)NC(=O)N(C2=O)C)OC3=CC=C(C=C3)SC(F)(F)F
Structural class:
Other identifiers:	BAY i 9142 BAY i-9142 BAY-i 9142 Baycox toltrazuril

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	HPLC≥98%	120	2-8℃	in stock	-
Kehua Intelligence	1ml	100μg/ml in acetone	104	2-8℃	in stock	-
Kehua Intelligence	1ml	500μg/ml in acetone	208	2-8℃	in stock	-
Kehua Intelligence	1g	≥98%	248	2-8℃	in stock	-
Kehua Intelligence	5g	≥98%	1040	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 43 45 0 0 0 0 0 0 0999 V2000 6.3919 -0.4163 -0.9302 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0118 -2.6348 -0.6568 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0142 -1.9565 1.1649 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1687 -2.8606 -0.4443 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4330 2.4227 0.6662 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6309 1.6419 -0.0706 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3551 -2.4455 0.3940 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8583 -2.4177 -0.2193 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3933 -0.3434 0.1393 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7369 -0.3731 -0.3254 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6140 -2.3617 0.1889 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1446 0.3773 0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7575 2.2586 -0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9610 1.5652 -0.4213 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2516 1.7579 0.5294 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1462 -0.1296 1.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5769 0.4079 -0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0572 0.5637 1.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3679 -1.7516 0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5667 3.5356 -1.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8203 -1.7585 -0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9646 0.3385 -0.6662 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5898 1.7601 0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6110 1.0582 -0.8981 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6959 1.8167 1.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9023 0.4364 -0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7769 0.3909 -1.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8618 1.1494 0.7474 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1280 -2.0317 -0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6864 1.9424 -1.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2714 -1.0053 1.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8225 0.1747 1.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2703 4.3396 -0.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2051 3.4130 -1.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4859 3.8592 -1.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6323 -3.3701 0.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3954 0.7355 0.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6908 -0.3245 -1.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7431 1.1732 -1.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7552 1.0222 -1.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6655 2.3710 2.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7910 -0.1568 -2.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7286 1.1957 1.4021 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 29 1 0 0 0 0 2 29 1 0 0 0 0 3 29 1 0 0 0 0 4 29 1 0 0 0 0 5 15 1 0 0 0 0 5 23 1 0 0 0 0 6 17 2 0 0 0 0 7 19 2 0 0 0 0 8 21 2 0 0 0 0 9 12 1 0 0 0 0 9 17 1 0 0 0 0 9 19 1 0 0 0 0 10 17 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 19 1 0 0 0 0 11 21 1 0 0 0 0 11 36 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 13 20 1 0 0 0 0 14 30 1 0 0 0 0 15 18 1 0 0 0 0 16 18 2 0 0 0 0 16 31 1 0 0 0 0 18 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 27 1 0 0 0 0 24 40 1 0 0 0 0 25 28 2 0 0 0 0 25 41 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

1-methyl-3-[3-methyl-4-[4-(trifluoromethylsulfanyl)phenoxy]phenyl]-1,3,5-triazinane-2,4,6-trione

4.2 InChI

InChI=1S/C18H14F3N3O4S/c1-10-9-11(24-16(26)22-15(25)23(2)17(24)27)3-8-14(10)28-12-4-6-13(7-5-12)29-18(19,20)21/h3-9H,1-2H3,(H,22,25,26)

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)