CAS No.: 778-83-6 — 2-(2,4,6-Trichlorophenoxy)propionic acid (2,4,6-涕丙酸)

1. Primary Information

English name:	2-(2,4,6-Trichlorophenoxy)propionic acid
CAS No.:	778-83-6
Molecular formula:	C₉H₇Cl₃O₃
Molecular weight:	269.5 g/mol
SMILES:	CC(C(=O)O)OC1=C(C=C(C=C1Cl)Cl)Cl
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	50mg	-	4080	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 22 22 0 1 0 0 0 0 0999 V2000 0.3103 2.4439 0.5706 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7229 -2.8884 0.3051 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.6349 0.6895 -0.6361 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9650 -0.4633 0.7221 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4121 0.9062 -1.4215 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3526 0.9207 0.8474 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8801 -0.5864 -0.3631 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3361 -0.1955 0.4061 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4896 -1.9763 -0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7713 1.1259 0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2303 -1.2432 0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9407 0.4848 -0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1006 1.3995 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5596 -0.9694 -0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9947 0.3519 -0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3733 -0.4375 -1.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4070 -2.0290 -0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8067 -2.7288 -0.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7345 -2.2647 0.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4414 2.4297 -0.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2583 -1.7855 -0.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1052 1.5931 -1.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 15 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 12 1 0 0 0 0 5 22 1 0 0 0 0 6 12 2 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 16 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 13 15 2 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

2-(2,4,6-trichlorophenoxy)propanoic acid

4.2 InChI

InChI=1S/C9H7Cl3O3/c1-4(9(13)14)15-8-6(11)2-5(10)3-7(8)12/h2-4H,1H3,(H,13,14)

4.3 InChIKey

HNDLJIIQWDVRRI-UHFFFAOYSA-N

4.4 Canonical SMILES

CC(C(=O)O)OC1=C(C=C(C=C1Cl)Cl)Cl

4.5 Isomeric SMILES

4.6 SDF file

Coming soon

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

Coming soon

5.4 Infrared spectroscopy (IR)

Coming soon

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

Coming soon

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)