Benzene, 1-bromo-4-(pentylthio)-

Base Information

• Chemical Name: Benzene, 1-bromo-4-(pentylthio)-
• CAS No.: 139996-18-2
• Molecular Formula: C11H15BrS
• Molecular Weight: 259.21
• DSSTox Substance ID: DTXSID40501203
• Wikidata: Q82353414
• Mol file: 139996-18-2.mol

Synonyms:Benzene, 1-bromo-4-(pentylthio)-;139996-18-2;1-bromo-4-pentylsulfanylbenzene;1-Bromo-4-n-pentylthiobenzene;4-n-pentylthiobromobenzene;SCHEMBL9100085;(4-Bromophenyl)(pentyl)sulfane;1-bromo-4-(pentylthio)-benzene;DTXSID40501203;RUVIDSKMOUKFIY-UHFFFAOYSA-N;1-BROMO-4-(PENTYLSULFANYL)BENZENE;A1-05181

Chemical Property of Benzene, 1-bromo-4-(pentylthio)-

Chemical Property:

• PSA: 25.30000
• LogP: 4.73140
• XLogP3: 4.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 5
• Exact Mass: 258.00778
• Heavy Atom Count: 13
• Complexity: 119

Purity/Quality:

Benzene 1-bromo-4-(pentylthio)-95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCSC1=CC=C(C=C1)Br

Technology Process of Benzene, 1-bromo-4-(pentylthio)-

There total 4 articles about Benzene, 1-bromo-4-(pentylthio)- 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: 94.0%

1-Bromopentane (110-53-2) + para-bromobenzenethiol (106-53-6) → (4-bromophenyl) (pentyl) sulfane (139996-18-2)

Guidance literature:

With 1,8-diazabicyclo[5.4.0]undec-7-ene; at 120 ℃; for 0.333333h; microwave irradiation;

DOI:10.1139/V06-151

Reference yield: 87.0%

sodium n-pentylthiosulfate (51278-28-5) + bis(4-bromophenyl)iodonium tetrafluoroborate → (4-bromophenyl) (pentyl) sulfane (139996-18-2)

Guidance literature:

With zinc(II) acetate dihydrate; N-ethyl-N,N-diisopropylamine; eosin y; In methanol; for 24h; Irradiation; Inert atmosphere;

DOI:10.1021/acscatal.7b02735

Reference yield: 82.0%

n-pentanethiol (110-66-7) + 1,4-bromoiodobenzene (589-87-7) → (4-bromophenyl) (pentyl) sulfane (139996-18-2)

Guidance literature:

With 2,2'-biimidazole; copper(II) acetate monohydrate; caesium carbonate; In dimethyl sulfoxide; at 80 ℃; for 3h; Schlenk technique; Inert atmosphere;

DOI:10.1002/cjoc.201300830

upstream raw materials:

amyl iodide

para-bromobenzenethiol

1-Bromopentane

n-pentanethiol