CAS No.: 26399-36-0 — Profluralin (环丙氟灵)

1. Primary Information

English name:	Profluralin
CAS No.:	26399-36-0
Molecular formula:	C₁₄H₁₆F₃N₃O₄
Molecular weight:	347.29 g/mol
SMILES:	CCCN(CC1CC1)C2=C(C=C(C=C2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
Structural class:
Other identifiers:	N-(cyclopropylmethyl)-alpha,alpha,alpha-trifluoro-2,6-dinitro-N-propyl-p-toluidine profluralin

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	1.2ml	100μg/ml in methylbenzene	104	RT	in stock	-
Kehua Intelligence	1.2ml	1000μg/ml in methylbenzene	312	RT	in stock	-
Kehua Intelligence	50mg	98%	480	RT	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 4.6587 -0.7191 0.8134 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6859 1.0319 -0.4660 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5010 -0.9491 -1.3432 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6686 3.5123 -0.4767 O 0 5 0 0 0 0 0 0 0 0 0 0 0.3176 -3.4652 0.2862 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.3030 2.5731 -0.2544 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5487 -2.3095 0.2798 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6021 0.1425 0.0212 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.0540 2.4999 -0.3242 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.2996 -2.3775 0.2087 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.7337 -0.5748 -0.9071 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9648 0.2710 -0.9875 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7002 -0.7746 -2.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4084 0.0499 -1.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2782 0.3018 1.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2043 0.0630 -0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2711 0.4248 2.4248 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5656 1.2222 -0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4447 -1.1765 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9339 0.6402 3.7784 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9561 1.1435 -0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8351 -1.2552 -0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5908 -0.0951 -0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0777 -0.1795 -0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7126 -1.4125 -0.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8727 1.3095 -1.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7519 0.0806 -0.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4226 -0.4377 -3.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3176 -1.6646 -2.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5284 1.0334 -1.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8921 -0.5785 -1.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9173 1.1929 1.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9277 -0.5476 1.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5962 1.2734 2.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6574 -0.4786 2.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1768 0.7237 4.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5931 -0.1972 4.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5292 1.5589 3.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5639 2.0351 -0.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3597 -2.2056 0.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 24 1 0 0 0 0 3 24 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 25 1 0 0 0 0 12 13 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 17 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 23 2 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 M CHG 4 4 -1 5 -1 9 1 10 1

4. International Nomenclature & Identifiers

4.1 IUPAC Name

N-(cyclopropylmethyl)-2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline

4.2 InChI

InChI=1S/C14H16F3N3O4/c1-2-5-18(8-9-3-4-9)13-11(19(21)22)6-10(14(15,16)17)7-12(13)20(23)24/h6-7,9H,2-5,8H2,1H3

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)