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HomeProduct name list2,6-Dichlorophenylacetic acid

2,6-Dichlorophenylacetic acid

  • CAS NO.:6575-24-2
  • Empirical Formula: C8H6Cl2O2
  • Molecular Weight: 205.04
  • MDL number: MFCD00004320
  • EINECS: 229-504-0
  • SAFETY DATA SHEET (SDS)
  • Update Date: 2024-10-29 18:21:28
2,6-Dichlorophenylacetic acid Structural

What is 2,6-Dichlorophenylacetic acid?

Chemical properties

white crystalline powder

The Uses of 2,6-Dichlorophenylacetic acid

2,6-Dichlorophenylacetic acid is an inhibitor of isopenicillin N synthase (IPNS) and acyl-CoA: 6-APA acyltransferase. 2,6-Dichlorophenylacetic acid is also part of a group of phenylacetate derivatives that have cytostatic activity against tumour cells.

Preparation

The preparation of the 2, 6-dichlorophenylacetic acid:
the method comprises the following steps: 2, 6-dichlorotoluene is used as a raw material, and is catalyzed by a complex catalyst formed by transition metal and a ligand (wherein, a transition metal catalyst precursor is preferably palladium chloride, an oxidant is preferably TBP (tert-butyl peroxy ether), and a ligand is preferably Xantphos (4, 5-bis (diphenylphosphino) -9, 9-dimethyl xanthene)) in the presence of an alcohol and a catalyst and an oxidant to obtain 2, 6-dichlorophenylacetic acid, and the ethyl 2, 6-dichlorophenylacetate is prepared by hydrolysis and acidification, wherein the total yield is 68.4%. See patent document US2013303798, the reaction procedure is described as synthetic route 1.
preparation of the 2, 6-dichlorophenylacetic acid
In the above synthetic route 1, the preparation process of the intermediate ethyl 2, 6-dichlorophenylacetate requires the use of carbon monoxide for high-temperature and high-pressure reaction, and has poor operation safety, high equipment requirement, high cost, and is not favorable for cost reduction and green production of 2, 6-dichlorophenylacetic acid.

Purification Methods

Crystallise the acid from aqueous EtOH. [Beilstein 9 III 2272.]

Properties of 2,6-Dichlorophenylacetic acid

Melting point: 158-161 °C (lit.)
Boiling point: 294.45°C (rough estimate)
Density  1.3806 (rough estimate)
refractive index  1.5490 (estimate)
storage temp.  Sealed in dry,Room Temperature
solubility  DMSO (Slightly), Methanol (Slightly)
form  Solid
pka 3.80±0.10(Predicted)
color  White to Off-White
BRN  1952744
InChI InChI=1S/C8H6Cl2O2/c9-6-2-1-3-7(10)5(6)4-8(11)12/h1-3H,4H2,(H,11,12)
CAS DataBase Reference 6575-24-2(CAS DataBase Reference)
NIST Chemistry Reference 2,6-Dichlorophenylacetic acid(6575-24-2)
EPA Substance Registry System Benzeneacetic acid, 2,6-dichloro- (6575-24-2)

Safety information for 2,6-Dichlorophenylacetic acid

Signal word Warning
Pictogram(s)
ghs
Exclamation Mark
Irritant
GHS07
GHS Hazard Statements H315:Skin corrosion/irritation
H319:Serious eye damage/eye irritation
Precautionary Statement Codes P264:Wash hands thoroughly after handling.
P264:Wash skin thouroughly after handling.
P280:Wear protective gloves/protective clothing/eye protection/face protection.
P302+P352:IF ON SKIN: wash with plenty of soap and water.
P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.
P332+P313:IF SKIN irritation occurs: Get medical advice/attention.
P337+P313:IF eye irritation persists: Get medical advice/attention.

Computed Descriptors for 2,6-Dichlorophenylacetic acid

InChIKey SFAILOOQFZNOAU-UHFFFAOYSA-N
SMILES C1(CC(O)=O)=C(Cl)C=CC=C1Cl

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