2,2-Dichloro-1-(4-(1,1-dimethylethyl)phenyl)ethan-1-one

Base Information

• Chemical Name: 2,2-Dichloro-1-(4-(1,1-dimethylethyl)phenyl)ethan-1-one
• CAS No.: 50807-17-5
• Molecular Formula: C12H14 Cl2 O
• Molecular Weight: 245.149
• Hs Code.: 2914700090
• European Community (EC) Number: 256-772-6
• DSSTox Substance ID: DTXSID00198835
• Nikkaji Number: J2.119.938I
• Wikidata: Q83071680
• Mol file: 50807-17-5.mol

Synonyms:EINECS 256-772-6;50807-17-5;2,2-Dichloro-1-(4-(1,1-dimethylethyl)phenyl)ethan-1-one;2,2-DICHLORO-1-[4-(1,1-DIMETHYLETHYL)PHENYL]ETHAN-1-ONE;SCHEMBL83325;DTXSID00198835;MFCD18969439;alpha,alpha-Dichloro-4'-tert-butylacetophenone;1-(4-(tert-Butyl)phenyl)-2,2-dichloroethanone;Ethanone, 2,2-dichloro-1-(4-(1,1-dimethylethyl)phenyl)-

Chemical Property of 2,2-Dichloro-1-(4-(1,1-dimethylethyl)phenyl)ethan-1-one

Chemical Property:

• Vapor Pressure: 0.000357mmHg at 25°C
• Boiling Point: 318.6°C at 760 mmHg
• Flash Point: 134°C
• PSA: 17.07000
• Density: 1.162g/cm³
• LogP: 3.97050
• XLogP3: 4.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 244.0421705
• Heavy Atom Count: 15
• Complexity: 222

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2,2-Dichloro-1-(4-(1,1-dimethylethyl)phenyl)ethan-1-one

There total 11 articles about 2,2-Dichloro-1-(4-(1,1-dimethylethyl)phenyl)ethan-1-one 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: 98.0%

1-[4-(tert-butyl)phenyl]-2,2,2-trichloroethan-1-one (51326-37-5) → 1‐(4‐tert‐butylphenyl)‐2,2‐dichloroethan‐1‐one (50807-17-5)

Guidance literature:

With phenylmagnesium iodide; In tetrahydrofuran; at 20 ℃; for 1h; Inert atmosphere;

DOI:10.1039/c3cc39147g

Reference yield: 98.0%

1-[4-(tert-butyl)phenyl]-2,2,2-trichloroethan-1-one (51326-37-5) + phenylmagnesium iodide (16002-63-4) → biphenyl (92-52-4,1594-86-1) + 1‐(4‐tert‐butylphenyl)‐2,2‐dichloroethan‐1‐one (50807-17-5)

Guidance literature:

In tetrahydrofuran; at 20 ℃; for 1h; Inert atmosphere;

DOI:10.1039/c3cc39147g

Reference yield: 96.0%

dichloromethane (75-09-2) + N-methoxy-N-methyl-4-(2-methyl-2-propanyl)benzamide (208188-23-2) → 1‐(4‐tert‐butylphenyl)‐2,2‐dichloroethan‐1‐one (50807-17-5)

Guidance literature:

With methyllithium lithium bromide; diisopropylamine; In tetrahydrofuran; at -78 ℃; for 1h; chemoselective reaction; Inert atmosphere;

DOI:10.1002/adsc.202001106

upstream raw materials:

4'-t-butylacetophenone

dichloroacethyl chloride

tert-butylbenzene

1-[4-(tert-butyl)phenyl]-2,2,2-trichloroethan-1-one