2-(3,5-Difluorophenyl)Ethanoyl Chloride

Base Information

• Chemical Name: 2-(3,5-Difluorophenyl)Ethanoyl Chloride
• CAS No.: 157033-24-4
• Molecular Formula: C8H5 Cl F2 O
• Molecular Weight: 190.577
• Hs Code.: 2916399090
• DSSTox Substance ID: DTXSID90382241
• Nikkaji Number: J1.081.175I
• Wikidata: Q72463837
• Mol file: 157033-24-4.mol

Synonyms:157033-24-4;2-(3,5-Difluorophenyl)Ethanoyl Chloride;2-(3,5-difluorophenyl)acetyl chloride;3,5-Difluorophenylacetyl chloride;Benzeneacetyl chloride, 3,5-difluoro-;2-(3,5-DIFLUOROPHENYL)ETHANOYLCHLORIDE;(3,5-Difluorophenyl)acetyl chloride;SCHEMBL102536;3.5-difluorophenylacetyl chloride;DTXSID90382241;WMVPARKLYWQLNN-UHFFFAOYSA-N;MFCD00275597;(3,5-Difluorophenyl)-acetyl chloride;AKOS006230396;(3,5-difluoro-phenyl)-acetyl chloride;PS-10932;FT-0608532;F20987;(3,5-Difluorophenyl)acetyl chloride, AldrichCPR

Chemical Property of 2-(3,5-Difluorophenyl)Ethanoyl Chloride

Chemical Property:

• Vapor Pressure: 0.213mmHg at 25°C
• Refractive Index: 1.496
• Boiling Point: 208.5°Cat760mmHg
• Flash Point: 79.9°C
• PSA: 17.07000
• Density: 1.369g/cm³
• LogP: 2.27270
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 189.9996988
• Heavy Atom Count: 12
• Complexity: 164

Purity/Quality:

98%,99%, ^*data from raw suppliers

2-(3,5-Difluorophenyl)ethanoylchloride ^*data from reagent suppliers

Safty Information:

• Hazard Codes: C
• Statements: R34:Causes burns.
• Safety Statements: S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S36/37/39:Wear suitabl

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C=C(C=C1F)F)CC(=O)Cl

Technology Process of 2-(3,5-Difluorophenyl)Ethanoyl Chloride

There total 4 articles about 2-(3,5-Difluorophenyl)Ethanoyl Chloride which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

3,5-difluorophenyl acetic acid (105184-38-1) → 3,5-difluorophenylacetyl chloride (157033-24-4)

Guidance literature:

With oxalyl dichloride; In dichloromethane; N,N-dimethyl-formamide; at 20 ℃; for 1h;

DOI:10.1016/S0040-4020(99)00274-4

Reference yield:

oxalyl dichloride (79-37-8) + 3,5-difluorophenyl acetic acid (105184-38-1) → 3,5-difluorophenylacetyl chloride (157033-24-4)

Guidance literature:

In dichloromethane; N,N-dimethyl-formamide;

Reference yield:

methyl 2-(3,5-difluorophenyl)acetate (210530-70-4) → 3,5-difluorophenylacetyl chloride (157033-24-4)

Guidance literature:

Multi-step reaction with 2 steps

1: sodium hydroxide / methanol; water / 2 h / Reflux

2: thionyl chloride / 2 h / Reflux

With thionyl chloride; sodium hydroxide; In methanol; water;

DOI:10.1016/j.ejmech.2017.02.044

upstream raw materials:

3,5-difluorophenyl acetic acid

oxalyl dichloride

methyl 2-(3,5-difluorophenyl)acetate

Downstream raw materials:

dimethyl-2-(2'-(3',5'-difluorophenyl)acetyl)-2-(2'-(4'-(methylsulfonyl)phenyl)-2'-oxoethyl)propane-1,3-dioate

4-{[2-(3,5-difluoro-phenyl)-acetylamino]-methyl}-4-(4-iodo-phenyl)-piperidine-1-carboxylic acid tert-butyl ester

N-(3,5-Difluorophenylacetyl)-L-alanine

Refernces

• 1、 -. "Important intermediate of nepicastat, and enzymatic synthesis method thereof". Paragraph 0012-0013; 0019. . Retrieved 2020/05/01.
• 2、 Teegardin, Kip A.,Gotcher, Lacey,Weaver, Jimmie D.. "Formation of Non-Natural α,α-Disubstituted Amino Esters via Catalytic Michael Addition". supporting information. p. 7239 - 7244. Retrieved 2018/11/25.