1-Butyl-4-chlorobenzene

Base Information

• Chemical Name: 1-Butyl-4-chlorobenzene
• CAS No.: 15499-27-1
• Molecular Formula: C10H13Cl
• Molecular Weight: 168.666
• Hs Code.: 2903999090
• European Community (EC) Number: 604-986-9
• DSSTox Substance ID: DTXSID9048192
• Nikkaji Number: J1.124.980I
• Wikidata: Q81984486
• ChEMBL ID: CHEMBL3186333
• Mol file: 15499-27-1.mol

Synonyms:1-Butyl-4-chlorobenzene;15499-27-1;4-N-BUTYLCHLOROBENZENE;4-Butylchlorobenzene;1-n-Butyl-4-chlorobenzene;DTXSID9048192;p-Clorobutylbenzene;Benzene, 1-butyl-4-chloro-;4-chlorophenylbutane;DIGALACTURONICACID;4-n-butyl-chlorobenzene;1-Chloro-4-butylbenzene;Benzene, 1-butyl-4-chloro;Benzene,1-butyl-4-chloro-;SCHEMBL53919;CHEMBL3186333;DTXCID0028167;Tox21_303435;MFCD00051926;AKOS015908841;NCGC00257331-01;PS-11767;CAS-15499-27-1;B3143;CS-0206350;FT-0617947;D88987

Chemical Property of 1-Butyl-4-chlorobenzene

Chemical Property:

• Vapor Pressure: 0.204mmHg at 25°C
• Refractive Index: 1.5098
• Boiling Point: 216.6 °C at 760 mmHg
• Flash Point: 88 °C
• PSA: 0.00000
• Density: 1.008 g/cm³
• LogP: 3.68260
• XLogP3: 4.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 3
• Exact Mass: 168.0705781
• Heavy Atom Count: 11
• Complexity: 93

Purity/Quality:

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

1-Butyl-4-chlorobenzene ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi,Xn
• Statements: 36/37/38-22
• Safety Statements: 26-37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCC1=CC=C(C=C1)Cl

Technology Process of 1-Butyl-4-chlorobenzene

There total 22 articles about 1-Butyl-4-chlorobenzene 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: 96.0%

2-((2-butyl-5-chlorophenyl)diisopropylsilyl)pyridine → 4-n-butylchlorobenzene (15499-27-1)

Guidance literature:

With silver fluoride; In methanol; at 20 ℃; for 12h; Inert atmosphere; Darkness;

DOI:10.1039/c6ob00674d

Reference yield: 90.0%

bromochlorobenzene (106-39-8) + n-butyllithium (109-72-8,29786-93-4) → 4-n-butylchlorobenzene (15499-27-1)

Guidance literature:

In tetrahydrofuran; at 25 ℃; for 16h; Inert atmosphere;

DOI:10.1002/aoc.3719

Reference yield: 90.0%

4-chlorophenyl trifluoromethanesulfonate (29540-84-9) + n-butylzinc chloride (42930-39-2) → 4-n-butylchlorobenzene (15499-27-1)

Guidance literature:

With di-μ-iodobis(tri-t-butylphosphino)dipalladium(l); In 1-methyl-pyrrolidin-2-one; at 20 ℃; for 0.166667h; chemoselective reaction;

DOI:10.1002/anie.201808386

upstream raw materials:

4-n-butanoylchlorobenzene

1-butylbenzene

n-butyl magnesium bromide

para-dichlorobenzene

Downstream raw materials:

N-methyl-4-n-butylaniline

(3s,5s,7s)-N-(4-butylphenyl)adamantan-1-amine

1-butyl-4-(trifluoromethyl)benzene

diisopropyl (4-butylphenyl)phosphonate

Refernces

• 1、 Dilauro, Giuseppe,Quivelli, Andrea Francesca,Vitale, Paola,Capriati, Vito,Perna, Filippo Maria. "Water and Sodium Chloride: Essential Ingredients for Robust and Fast Pd-Catalysed Cross-Coupling Reactions between Organolithium Reagents and (Hetero)aryl Halides". supporting information. p. 1799 - 1802. Retrieved 2019/01/25.
• 2、 Cahiez, Gérard,Lefèvre, Guillaume,Moyeux, Alban,Guerret, Olivier,Gayon, Eric,Guillonneau, Lo?c,Lefèvre, Nicolas,Gu, Qinzhuo,Zhou, Edouard. "Gram-Scale, Cheap, and Eco-Friendly Iron-Catalyzed Cross-Coupling between Alkyl Grignard Reagents and Alkenyl or Aryl Halides". . p. 2679 - 2683. Retrieved 2019/04/30.