CAS No.: 4394-00-7 — Niflumic acid (氟尼酸)

1. Primary Information

English name:	Niflumic acid
CAS No.:	4394-00-7
Molecular formula:	C₁₃H₉F₃N₂O₂
Molecular weight:	282.22 g/mol
SMILES:	C1=CC(=CC(=C1)NC2=C(C=CC=N2)C(=O)O)C(F)(F)F
Structural class:
Other identifiers:	Acid, Niflumic Donalgin Flunir Niflactol Niflugel

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	500mg	98%	336	RT	in stock	-
Kehua Intelligence	5g	≥98%(HPLC)	160	RT	in stock	-
Kehua Intelligence	25g	≥98%(HPLC)	640	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 29 30 0 0 0 0 0 0 0999 V2000 -3.3703 2.1163 0.0474 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.9131 0.6486 0.5146 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3529 1.0808 1.9654 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7106 -1.3203 0.8489 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6020 -1.9688 1.3961 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8526 -0.9193 -0.4558 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3144 1.3212 -1.0794 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5529 -1.0327 -0.4925 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7383 -0.1479 0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3483 -0.0361 0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7199 0.1902 -0.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1474 -2.1409 -1.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3326 -1.2563 -0.5681 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9452 0.0718 0.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5373 -2.2528 -1.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5893 0.9168 0.6398 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7976 1.1703 0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4100 2.3441 -0.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1697 2.3679 -1.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3606 -1.1530 0.8651 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8989 0.8273 0.5575 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3310 -1.7996 -0.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5392 -2.9241 -1.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4130 -1.3631 -0.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -3.1157 -1.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7636 1.1469 0.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0566 3.2140 -0.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8198 3.2598 -1.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9815 -2.1473 1.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 3 16 1 0 0 0 0 4 20 1 0 0 0 0 4 29 1 0 0 0 0 5 20 2 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 22 1 0 0 0 0 7 11 1 0 0 0 0 7 19 2 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 10 21 1 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 12 23 1 0 0 0 0 13 15 2 0 0 0 0 13 24 1 0 0 0 0 14 17 1 0 0 0 0 14 20 1 0 0 0 0 15 25 1 0 0 0 0 17 18 2 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 18 27 1 0 0 0 0 19 28 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid

4.2 InChI

InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)

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)