CAS No.: 50594-66-6 — Acifluorfen (三氟羧草醚)

1. Primary Information

English name:	Acifluorfen
CAS No.:	50594-66-6
Molecular formula:	C₁₄H₇ClF₃NO₅
Molecular weight:	361.65 g/mol
SMILES:	C1=CC(=C(C=C1C(F)(F)F)Cl)OC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)O
Structural class:
Other identifiers:	5-(2-chloro-4-(trifluoromethyl)phenoxy)-2-nitrobenzoate 5-(2-chloro-4-trifluoromethylphenoxy)-2-nitrobenzoic acid acifluorfen acifluorfen, calcium salt acifluorfen, potassium salt

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	1.2ml	100μg/ml in methanol	96	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 31 32 0 0 0 0 0 0 0999 V2000 1.8823 1.9269 -2.6581 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9329 -1.5297 1.7210 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8807 -2.0775 -0.3769 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9571 -0.2958 0.2521 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1568 2.1176 -0.2048 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3518 -2.7048 -0.1344 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2025 -1.8899 -2.0783 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6110 0.2256 1.3302 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.9764 -1.5008 0.1318 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7574 -0.3741 0.6354 N 0 3 0 0 0 0 0 0 0 0 0 0 1.3036 1.3547 -0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0409 1.5034 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5824 -0.1793 0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5127 -0.3795 -0.3559 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2848 0.2493 -0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4966 0.2458 0.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1767 1.1951 -1.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5432 0.7651 1.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3250 0.4222 -0.9518 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6915 -0.0077 1.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0247 2.1286 0.7636 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2526 1.4998 0.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8104 -1.0048 0.4657 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7312 -1.6901 -0.9564 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5358 -0.2438 -1.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8647 0.8995 2.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0234 0.2847 -1.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8760 -0.4659 2.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8397 3.1055 1.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9924 2.0203 1.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5017 -3.5830 -0.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 23 1 0 0 0 0 3 23 1 0 0 0 0 4 23 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 24 1 0 0 0 0 6 31 1 0 0 0 0 7 24 2 0 0 0 0 8 10 1 0 0 0 0 9 10 2 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 15 2 0 0 0 0 12 21 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 22 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 20 28 1 0 0 0 0 21 22 2 0 0 0 0 21 29 1 0 0 0 0 22 30 1 0 0 0 0 M CHG 2 8 -1 10 1

4. International Nomenclature & Identifiers

4.1 IUPAC Name

5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid

4.2 InChI

InChI=1S/C14H7ClF3NO5/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21/h1-6H,(H,20,21)

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)