(4-Chlorobutyl)benzene

Base Information

• Chemical Name: (4-Chlorobutyl)benzene
• CAS No.: 4830-93-7
• Molecular Formula: C10H13Cl
• Molecular Weight: 168.666
• Hs Code.: 2903999090
• European Community (EC) Number: 225-408-8
• DSSTox Substance ID: DTXSID20197486
• Nikkaji Number: J262.482F
• Wikidata: Q83070333
• Mol file: 4830-93-7.mol

Synonyms:(4-Chlorobutyl)benzene;1-Chloro-4-phenylbutane;4830-93-7;4-Phenylbutyl chloride;4-chlorobutylbenzene;Benzene, (4-chlorobutyl)-;EINECS 225-408-8;1-(4-chlorobutyl)benzene;phenylbutylchloride;1-Chloro4-phenylbutane;4-phenyl-1-chlorobutane;4-Phenyl-n-butyl chloride;SCHEMBL1271432;1-Chloro-4-phenylbutane, 97%;DTXSID20197486;(3-Chloropropyl-1-methyl)benzene;MFCD00037117;AKOS009159224;AS-57960;CS-0128930;FT-0607633;P1389;D92122

Chemical Property of (4-Chlorobutyl)benzene

Chemical Property:

• Appearance/Colour: clear colorless liquid
• Vapor Pressure: 0.0396mmHg at 25°C
• Refractive Index: 1.517-1.519
• Boiling Point: 247.8 °C at 760 mmHg
• Flash Point: 101.4 °C
• PSA: 0.00000
• Density: 1.012 g/cm³
• LogP: 3.24810
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 4
• Exact Mass: 168.0705781
• Heavy Atom Count: 11
• Complexity: 84.9

Purity/Quality:

99% ^*data from raw suppliers

4-Phenylbutyl Chloride ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 24/25-36-26

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CCCCCl
• Uses: 1-Chloro-4-phenylbutane may be used for the synthesis of 4-(2,4-dinitrophenyl)butan-1-amine. It was used in the synthesis of 1-phenylbutyl-4-phenylpiperidine-4-carbonitrile oxalate.It may be used in the preparation of tetralin via cyclialkylation with aluminum chloride and ferric chloride.

Technology Process of (4-Chlorobutyl)benzene

There total 38 articles about (4-Chlorobutyl)benzene 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: 98.6%

1.3-chlorobromopropane (109-70-6) + benzylmagnesium chloride (6921-34-2) → 1-Chloro-4-phenylbutane (4830-93-7)

Guidance literature:

In tetrahydrofuran; at 0 - 5 ℃; for 6h;

Reference yield: 90.0%

4-chloro-1-phenyl-1-butene (1794-47-4) → 1-Chloro-4-phenylbutane (4830-93-7)

Guidance literature:

With palladium 10% on activated carbon; hydrogen; In ethanol; water; for 8h; under 225.023 Torr; Reagent/catalyst;

Reference yield: 87.0%

4-phenyl-butan-1-ol (3360-41-6) + Benzotrichlorid (98-07-7) → benzylidene dichloride (98-87-3) + 1-Chloro-4-phenylbutane (4830-93-7)

Guidance literature:

With TOP; phenylsilane; In neat (no solvent); at 100 ℃; for 24h; Reagent/catalyst; Inert atmosphere;

DOI:10.1021/acs.joc.9b00741

upstream raw materials:

4-phenyl-butan-1-ol

N-benzoyl-4-phenylbutylamine

3-chloropropyl p-toluenesulfonate

benzylmagnesium chloride

Downstream raw materials:

(4-phenoxybutyl)benzene

1-(4-Chlorbutyl)-4-(chlormethyl)benzen

cyclopropyl-(4-phenyl-butyl)-carbamic acid-(3-dimethylamino-propyl ester)

1-Chloro-4-(4-acetylphenyl)butane

Refernces

• 1、 Citarella, Andrea,Holzer, Wolfgang,Ielo, Laura,Langer, Thierry,Miele, Margherita,Pace, Vittorio,Urban, Ernst,Zehl, Martin. "Chemoselective Homologation-Deoxygenation Strategy Enabling the Direct Conversion of Carbonyls into (n+1)-Halomethyl-Alkanes". supporting information. p. 7629 - 7634. Retrieved 2020/10/12.
• 2、 Longwitz, Lars,Jopp, Stefan,Werner, Thomas. "Organocatalytic Chlorination of Alcohols by P(III)/P(V) Redox Cycling". supporting information. p. 7863 - 7870. Retrieved 2019/06/27.