5-Chloro-1-(4-methoxyphenyl)-1-oxopentane

Base Information

• Chemical Name: 5-Chloro-1-(4-methoxyphenyl)-1-oxopentane
• CAS No.: 949-06-4
• Molecular Formula: C12H15ClO2
• Molecular Weight: 226.703
• Hs Code.: 2914700090
• DSSTox Substance ID: DTXSID80507608
• Wikidata: Q82363906
• Mol file: 949-06-4.mol

Synonyms:5-CHLORO-1-(4-METHOXYPHENYL)-1-OXOPENTANE;949-06-4;5-CHLORO-1-(4-METHOXYPHENYL)PENTAN-1-ONE;MFCD00517502;SCHEMBL3738802;5-chloro-4'-methoxyvalerophenone;DTXSID80507608;YYSTYNWZWNOXOQ-UHFFFAOYSA-N;AKOS016022557;MS-20936;5-Chloro-1-(4-methoxyphenyl)-1-pentanone;CS-0325654;F72408

Chemical Property of 5-Chloro-1-(4-methoxyphenyl)-1-oxopentane

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Boiling Point: 357.051oC at 760 mmHg
• Flash Point: 146.821oC
• PSA: 26.30000
• Density: 1.101g/cm3
• LogP: 3.28700
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 226.0760574
• Heavy Atom Count: 15
• Complexity: 186

Purity/Quality:

99% ^*data from raw suppliers

5-Chloro-1-(4-methoxyphenyl)-1-oxopentane 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC=C(C=C1)C(=O)CCCCCl

Technology Process of 5-Chloro-1-(4-methoxyphenyl)-1-oxopentane

There total 5 articles about 5-Chloro-1-(4-methoxyphenyl)-1-oxopentane 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%

5-Chlorovaleroyl chloride (1575-61-7) + methoxybenzene (100-66-3) → 5-chloro-1-(4-methyloxyphenyl)pentan-1-one (949-06-4)

Guidance literature:

5-Chlorovaleroyl chloride; With aluminum (III) chloride; In dichloromethane; at 0 ℃; for 0.166667h;

methoxybenzene; In dichloromethane; at 0 - 20 ℃; for 1h;

Reference yield:

5-chloro-valeric acid (1119-46-6) → 5-chloro-1-(4-methyloxyphenyl)pentan-1-one (949-06-4)

Guidance literature:

Multi-step reaction with 2 steps

1: 87 percent / SOCl₂ / dimethylformamide / 3 h / 75 °C

2: 69 percent / AlCl₃

With aluminium trichloride; thionyl chloride; In N,N-dimethyl-formamide; 1: Substitution / 2: Acylation;

DOI:10.1007/BF02323383

Reference yield:

cyclopentanone (120-92-3) → 5-chloro-1-(4-methyloxyphenyl)pentan-1-one (949-06-4)

Guidance literature:

Multi-step reaction with 2 steps

1: tetrahydrofuran / 20 °C

2: [Ir(2-(2,4-difluorophenyl)-5-(trifluoromethyl)pyridine)₂(5,5'-bis(trifluoromethyl)-2,2'-bipyridyl)](PF₆); 2,3,5-trimethyl-pyridine; tetrachloromethane / 18 h / 20 °C / Sealed tube; Inert atmosphere; Irradiation

With 2,3,5-trimethyl-pyridine; tetrachloromethane; [Ir(2-(2,4-difluorophenyl)-5-(trifluoromethyl)pyridine)₂(5,5'-bis(trifluoromethyl)-2,2'-bipyridyl)](PF₆); In tetrahydrofuran; 1: |Grignard Reaction;

DOI:10.1021/jacs.6b06517

upstream raw materials:

δ-chlorovaleronitrile

4-methoxyphenyl magnesium bromide

5-Chlorovaleroyl chloride

methoxybenzene

Downstream raw materials:

hexahydro-1,3-dimethyl-8a-(4-methoxyphenyl)<1,2,4>triazolo<1,5-a>pyridine-2(3H)-thione

1-(4-methoxyphenyl)pent-4-en-1-one

1-(4-methoxyphenyl)ethanone

1-(4-methoxy-phenyl)-5-(9H-purin-6-ylsulfanyl)-pentan-1-one