CAS No.: 89796-99-6 — Aceclofenac (2-[(2,6-二氯苯基)氨基]苯乙酰氧基乙酸)

1. Primary Information

English name:	Aceclofenac
CAS No.:	89796-99-6
Molecular formula:	C₁₆H₁₃Cl₂NO₄
Molecular weight:	354.2 g/mol
SMILES:	C1=CC=C(C(=C1)CC(=O)OCC(=O)O)NC2=C(C=CC=C2Cl)Cl
Structural class:
Other identifiers:	2-((2,6-dichlorophenyl)amino)phenylacetoxyacetic acid aceclofenac Airtal Airtal Difucrem Aital

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	HPLC≥98%	192	2-8℃	in stock	-
Kehua Intelligence	1g	≥98%	24	2-8℃	in stock	-
Kehua Intelligence	5g	≥98%	32	2-8℃	in stock	-
Kehua Intelligence	25g	≥98%	51	2-8℃	in stock	-
Kehua Intelligence	100g	≥98%	156	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 36 37 0 0 0 0 0 0 0999 V2000 -1.3570 1.3844 -2.3916 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.0017 0.3061 2.7011 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3386 0.1594 0.4052 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0993 -0.6106 -1.3813 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2362 2.0411 -0.5756 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4296 1.5305 1.4924 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1559 0.0707 0.3213 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2775 -1.9041 0.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9545 -1.3085 0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4201 -1.1058 0.9019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4589 -3.2676 0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0053 -2.0764 -0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2686 0.9130 0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5919 -4.0356 -0.3695 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8241 -3.4399 -0.6395 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2984 -0.5079 -0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4634 1.5743 -1.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1915 1.0967 1.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5670 2.4081 -1.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2951 1.9305 0.9962 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4830 2.5861 -0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2570 0.7812 -0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3435 1.4744 0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0814 -0.3140 1.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 -1.7628 1.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3004 0.6097 0.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4138 -3.7455 0.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9758 -1.6401 -0.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4506 -5.0971 -0.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6420 -4.0381 -1.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7284 2.9264 -2.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0184 2.0803 1.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3424 3.2353 -0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7139 0.0139 -1.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7252 1.5270 -1.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9578 2.5009 -0.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 3 16 1 0 0 0 0 3 22 1 0 0 0 0 4 16 2 0 0 0 0 5 23 1 0 0 0 0 5 36 1 0 0 0 0 6 23 2 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 2 0 0 0 0 10 16 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 14 1 0 0 0 0 11 27 1 0 0 0 0 12 15 1 0 0 0 0 12 28 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 15 2 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 19 31 1 0 0 0 0 20 21 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 22 23 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyacetic acid

4.2 InChI

InChI=1S/C16H13Cl2NO4/c17-11-5-3-6-12(18)16(11)19-13-7-2-1-4-10(13)8-15(22)23-9-14(20)21/h1-7,19H,8-9H2,(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)