Benzene, 1-methyl-3-(2-propenylthio)-

Base Information

• Chemical Name: Benzene, 1-methyl-3-(2-propenylthio)-
• CAS No.: 77102-55-7
• Molecular Formula: C10H12S
• Molecular Weight: 164.271
• NSC Number: 115078
• DSSTox Substance ID: DTXSID60227892
• Nikkaji Number: J1.830.073G
• Wikidata: Q83107729
• Mol file: 77102-55-7.mol

Synonyms:Benzene, 1-methyl-3-(2-propenylthio)-;77102-55-7;NSC115078;allyl 3-methylphenyl sulfide;SCHEMBL6057139;DTXSID60227892;NSC 115078;NSC-115078

Chemical Property of Benzene, 1-methyl-3-(2-propenylthio)-

Chemical Property:

• Vapor Pressure: 0.13mmHg at 25°C
• Boiling Point: 225.4°Cat760mmHg
• Flash Point: 88.9°C
• Density: 0.99g/cm³
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 164.06597156
• Heavy Atom Count: 11
• Complexity: 120

Purity/Quality:

99%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=CC=C1)SCC=C

Technology Process of Benzene, 1-methyl-3-(2-propenylthio)-

There total 1 articles about Benzene, 1-methyl-3-(2-propenylthio)- 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:

toluene-3-thiol (108-40-7) + allyl bromide (106-95-6) → m-methylphenylallyl thioether (77102-55-7)

Guidance literature:

With potassium carbonate; In ethanol; at 20 ℃; for 12h;

DOI:10.1039/c6gc02681h

Reference yield: 95.0%

m-methylphenylallyl thioether (77102-55-7) + propynoic acid methyl ester (922-67-8) → methyl (Z)-2-((m-tolylthio)methylene)pent-4-enoate

Guidance literature:

With [1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene]gold bis(trifluoromethanesulfonyl)imidate; In toluene; at 60 ℃; for 10h; stereoselective reaction;

DOI:10.1002/anie.201802540

Reference yield: 89.0%

(E)-2-diazo-4-phenyl-1-(3,4,5-trimethyl-1H-pyrazol-1-yl)but-3-en-1-one + m-methylphenylallyl thioether (77102-55-7) → (E)-2-styryl-2-(m-tolylthio)-1-(3,4,5-trimethyl-1H-pyrazol-1-yl)pent-4-en-1-one

Guidance literature:

With C₃₈H₅₈N₄O₄; nickel dichloride; silver(I) triflimide; In dichloromethane; at 40 ℃; for 0.0833333h; enantioselective reaction; Inert atmosphere; Sealed tube;

DOI:10.1021/jacs.7b12486

upstream raw materials:

toluene-3-thiol

allyl bromide

Downstream raw materials:

m-toluenesulfonic acid

allyl m-tolyl sulfoxide

Refernces

• 1、 Xu, Xiaofei,Li, Chang,Tao, Zhihao,Pan, Yuanjiang. "Aqueous hemin catalyzed sulfonium ylide formation and subsequent [2,3]-sigmatropic rearrangements". supporting information. p. 1245 - 1249. Retrieved 2017/08/15.