4-Chlorophenylbutyl 4-methylbenzenesulphonate

Base Information

• Chemical Name: 4-Chlorophenylbutyl 4-methylbenzenesulphonate
• CAS No.: 93982-99-1
• Molecular Formula: C17H19 Cl O3 S
• Molecular Weight: 338.855
• Hs Code.: 2906299090
• European Community (EC) Number: 301-286-2
• UNII: MJK7788CB6
• DSSTox Substance ID: DTXSID30240159
• Nikkaji Number: J348.945K
• Wikidata: Q83122877
• Mol file: 93982-99-1.mol

Synonyms:93982-99-1;4-Chlorophenylbutyl 4-methylbenzenesulphonate;MJK7788CB6;4-(4-Chlorophenyl)butyl tosylate;EINECS 301-286-2;4-CHLOROPHENYLBUTYL 4-METHYLBENZENESULFONATE;UNII-MJK7788CB6;DTXSID30240159;NS00039875;BENZENEBUTANOL, 4-CHLORO-, 1-(4-METHYLBENZENESULFONATE)

Chemical Property of 4-Chlorophenylbutyl 4-methylbenzenesulphonate

Chemical Property:

• Vapor Pressure: 2.22E-08mmHg at 25°C
• Refractive Index: 1.563
• Boiling Point: 465°Cat760mmHg
• Flash Point: 235°C
• PSA: 51.75000
• Density: 1.224g/cm³
• LogP: 5.45740
• XLogP3: 4.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 338.0743433
• Heavy Atom Count: 22
• Complexity: 402

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)OCCCCC2=CC=C(C=C2)Cl

Technology Process of 4-Chlorophenylbutyl 4-methylbenzenesulphonate

There total 2 articles about 4-Chlorophenylbutyl 4-methylbenzenesulphonate 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: 70.0%

4-(p-chlorophenyl)-1-butanol (19967-22-7) + p-toluenesulfonyl chloride (98-59-9) → 4-(4-chlorophenyl)butyl tosylate (93982-99-1)

Guidance literature:

With pyridine; at 0 - 20 ℃; for 3.5h;

DOI:10.1002/jlcr.747

Reference yield:

4-(4-chlorophenyl)-4-oxobutanoic acid (3984-34-7) → 4-(4-chlorophenyl)butyl tosylate (93982-99-1)

Guidance literature:

Multi-step reaction with 2 steps

1: 71 percent / BH₃*t-BuNH₂; AlCl₃ / CH₂Cl₂ / 216 h / Heating

2: 70 percent / pyridine / 3.5 h / 0 - 20 °C

With pyridine; aluminium trichloride; N-tert-butylaminoborane; In dichloromethane;

DOI:10.1002/jlcr.747

Reference yield: 90.0%

4-(4-chlorophenyl)butyl tosylate (93982-99-1) + diethylamine (109-89-7) → N-4-(4-chlorophenyl)butyl-N,N-diethylamine (72456-60-1)

Guidance literature:

at 50 ℃; for 24h;

DOI:10.1002/jlcr.747

upstream raw materials:

4-(p-chlorophenyl)-1-butanol

p-toluenesulfonyl chloride

4-(4-chlorophenyl)-4-oxobutanoic acid

Downstream raw materials:

2-[4-(4-Chloro-phenyl)-butyl]-1,1-dioxo-1,2-dihydro-1λ⁶-benzo[d]isothiazol-3-one

N-4-(4-chlorophenyl)butyl-N,N-diethylamine

3-{2-[4-(4-Chloro-phenyl)-butylsulfamoyl]-phenyl}-2-cyano-3-oxo-propionic acid ethyl ester

{2-[4-(4-Chloro-phenyl)-butyl]-3-cyano-1,1-dioxo-2,3-dihydro-1H-1λ⁶-benzo[d]isothiazol-3-yl}-cyano-acetic acid ethyl ester