4-Butylbenzenethiol

Base Information

• Chemical Name: 4-Butylbenzenethiol
• CAS No.: 4946-15-0
• Molecular Formula: C10H14 S
• Molecular Weight: 166.287
• Hs Code.: 2930909090
• European Community (EC) Number: 675-535-1
• DSSTox Substance ID: DTXSID80373845
• Wikidata: Q82162205
• Mol file: 4946-15-0.mol

Synonyms:4-butylbenzenethiol;4946-15-0;4-n-Butylthiophenol;4-(1-BUTYL)THIOPHENOL;4-butylbenzene-1-thiol;Benzenethiol, 4-butyl-;SCHEMBL185753;DTXSID80373845;AKOS009264464;FS-6242;CS-0297429;EN300-673757

Chemical Property of 4-Butylbenzenethiol

Chemical Property:

• Vapor Pressure: 0.0365mmHg at 25°C
• Refractive Index: 1.547
• Boiling Point: 249.3°C at 760 mmHg
• Flash Point: 109.4°C
• PSA: 38.80000
• Density: 0.99g/cm³
• LogP: 3.31790
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 166.08162162
• Heavy Atom Count: 11
• Complexity: 93

Purity/Quality:

99%, ^*data from raw suppliers

4-(1-BUTYL)THIOPHENOL ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 4-Butylbenzenethiol

There total 5 articles about 4-Butylbenzenethiol 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: 87.3%

4-butylbenzene-1-sulfonyl chloride (54997-92-1) → 4-butylthiophenol (4946-15-0)

Guidance literature:

With lithium aluminium tetrahydride; In tetrahydrofuran; at 0 ℃; for 2h; Reflux;

Reference yield:

1-butylbenzene (104-51-8) → 4-butylthiophenol (4946-15-0)

Guidance literature:

Multistep reaction;

Reference yield:

Thiocarbonic acid S-(4-butyl-phenyl) ester O-methyl ester (65398-60-9) → 4-butylthiophenol (4946-15-0)

Guidance literature:

With potassium hydroxide; In methanol; Heating;

upstream raw materials:

4-Butylaniline

potassium ethyl xanthogenate

Thiocarbonic acid S-(4-butyl-phenyl) ester O-methyl ester

4-butylbenzene-1-sulfonyl chloride

Downstream raw materials:

2-(4-butyl-phenylsulfanyl)-2-methyl-propionaldehyde

2(C₄H₉)4N⁽¹⁺⁾*(Fe₄S₄(SC₆H₄C₄H₉)4)^(2-)=((C₄H₉)4N)2(Fe₄S₄(SC₆H₄C₄H₉)4)

⁽⁹⁹⁾TcO((C₂H₅)2NCH₂CH₂N(CH₂CH₂S)2)(SC₆H₄(CH₂)3CH₃)

5-Butyl-2-(4-dimethylaminophenylimino)-2,3-dihydrobenzothiophen-3-on

Refernces

• 1、 -. "NTCP INHIBITORS". Paragraph 0136. . Retrieved 2019/11/04.
• 2、 Valenta,Metysova,Sedivy,Protiva. "8 Alkyl and 8 cycloalkyl 10 piperazinodibenzo[b,f]thiepins". . p. 783 - 804. Retrieved 2007/10/05.