2-Allylsulfanylbenzoic acid

Base Information

• Chemical Name: 2-Allylsulfanylbenzoic acid
• CAS No.: 17839-66-6
• Molecular Formula: C10H10 O2 S
• Molecular Weight: 194.254
• NSC Number: 99895
• DSSTox Substance ID: DTXSID00295151
• Nikkaji Number: J3.504.345D
• Wikidata: Q82034909
• Mol file: 17839-66-6.mol

Synonyms:17839-66-6;2-allylsulfanylbenzoic acid;2-prop-2-enylsulfanylbenzoic acid;2-(prop-2-en-1-ylsulfanyl)benzoic acid;Benzoic acid, 2-(2-propen-1-ylthio)-;2-(allylsulfanyl)benzoic acid;2-(Allylthio)benzoic acid;NSC99895;allylthiosalicylic acid;NCIOpen2_002173;SCHEMBL6248402;DTXSID00295151;HIRIQIRVZSKIBG-UHFFFAOYSA-N;2-(2-Propen-1-ylthio)benzoic acid;MFCD07368287;NSC-99895;AKOS000188117;2-(prop-2-en-1-ylsulfanyl)benzoicacid;CS-0235185;EN300-153736;A1-05446;Z149170952

Chemical Property of 2-Allylsulfanylbenzoic acid

Chemical Property:

• Vapor Pressure: 0.000256mmHg at 25°C
• Boiling Point: 310.5°C at 760 mmHg
• Flash Point: 141.6°C
• Density: 1.21g/cm³
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 194.04015073
• Heavy Atom Count: 13
• Complexity: 191

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C=CCSC1=CC=CC=C1C(=O)O

Technology Process of 2-Allylsulfanylbenzoic acid

There total 7 articles about 2-Allylsulfanylbenzoic acid 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: 73.0%

Thiosalicylic acid (147-93-3) + allyl bromide (106-95-6) → 2-allylsulfanylbenzoic acid (17839-66-6)

Guidance literature:

In acetone; at 20 ℃; for 0.75h; Inert atmosphere; Cooling;

DOI:10.1021/ja409824b

Reference yield: 71.0%

Thiosalicylic acid (147-93-3) + allyl alcohol (107-18-6) → 2-allylsulfanylbenzoic acid (17839-66-6)

Guidance literature:

With dichloro bis(acetonitrile) palladium(II); In water; at 120 ℃; for 16h; Sealed tube;

DOI:10.1039/c6ob01140c

Reference yield:

2-(allylthio)benzaldehyde (64107-35-3) → 2-allylsulfanylbenzoic acid (17839-66-6)

Guidance literature:

With Jones reagent; In acetone; at 0 - 25 ℃; for 24h;

DOI:10.1039/c5cc10245f

upstream raw materials:

Thiosalicylic acid

allyl bromide

2-(allylthio)benzaldehyde

2-formylthiophenol

Downstream raw materials:

Se-Phenyl 2-(Prop-2-enylthio)selenobenzoate

2-(allylthio)benzoyl chloride

2-(2-allylsulfanylphenyl)-3-methyl-6-trifluoromethyl-3H-imidazo[4,5-b]pyridine

3-methyl-2,3-dihydro-4H-thiochromen-4-one

Refernces

• 1、 -. "New piperazine derivatives having anti-cancer effect, combination therapeutic effect with radiation, and anti-diabetic effect, and PPAR activity, and medical use thereof". Paragraph 0068; 0069; 0081; 0082. . Retrieved 2018/10/03.
• 2、 Hikawa, Hidemasa,Machino, Yumo,Toyomoto, Mariko,Kikkawa, Shoko,Azumaya, Isao. "Cationic palladium(II)-catalyzed dehydrative nucleophilic substitutions of benzhydryl alcohols with electron-deficient benzenethiols in water". . p. 7038 - 7045. Retrieved 2016/07/30.