CAS No.: 15457-05-3 — Fluorodifen (三氟硝草醚)

1. Primary Information

English name:	Fluorodifen
CAS No.:	15457-05-3
Molecular formula:	C₁₃H₇F₃N₂O₅
Molecular weight:	328.20 g/mol
SMILES:	C1=CC(=CC=C1[N+](=O)[O-])OC2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-]
Structural class:
Other identifiers:	fluorodifen

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	1.2ml	1000μg/ml in methylbenzene	360	RT	in stock	-
Kehua Intelligence	10mg	HPLC≥99%	115	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 30 31 0 0 0 0 0 0 0999 V2000 -4.3675 2.7379 -0.3395 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.4404 0.8548 -0.2543 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.4877 1.6421 1.5349 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4560 -1.2674 -1.0684 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3972 -3.0689 1.2245 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.4360 -3.1616 0.2427 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3325 1.4944 1.7557 O 0 5 0 0 0 0 0 0 0 0 0 0 6.2009 1.1134 -0.2241 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4953 -2.5522 0.5233 N 0 3 0 0 0 0 0 0 0 0 0 0 5.2441 1.0511 0.5852 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.7016 -0.6194 -0.7537 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0537 0.7488 -0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6801 -1.2316 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8561 -0.5477 0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8991 0.6769 -1.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0750 1.3611 -0.9213 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6453 -0.6916 -0.6576 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3107 1.4804 0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7474 -0.2010 0.6322 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7030 -0.6201 -1.5469 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0234 0.4604 0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9462 0.3797 1.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9018 -0.0395 -1.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6365 -0.9991 0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1527 1.1655 -1.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2116 2.3693 -1.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9306 -0.2685 1.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6091 -1.0086 -2.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0063 0.7549 2.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7196 0.0062 -1.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 3 18 1 0 0 0 0 4 11 1 0 0 0 0 4 17 1 0 0 0 0 5 9 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 8 10 2 0 0 0 0 9 13 1 0 0 0 0 10 21 1 0 0 0 0 11 13 2 0 0 0 0 11 15 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 14 24 1 0 0 0 0 15 16 2 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 19 22 1 0 0 0 0 19 27 1 0 0 0 0 20 23 2 0 0 0 0 20 28 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 29 1 0 0 0 0 23 30 1 0 0 0 0 M CHG 4 5 -1 7 -1 9 1 10 1

4. International Nomenclature & Identifiers

4.1 IUPAC Name

2-nitro-1-(4-nitrophenoxy)-4-(trifluoromethyl)benzene

4.2 InChI

InChI=1S/C13H7F3N2O5/c14-13(15,16)8-1-6-12(11(7-8)18(21)22)23-10-4-2-9(3-5-10)17(19)20/h1-7H

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)