S-Propyl benzenecarbothioate

Base Information

• Chemical Name: S-Propyl benzenecarbothioate
• CAS No.: 39251-01-9
• Molecular Formula: C10H12 O S
• Molecular Weight: 180.271
• NSC Number: 64369,38994
• DSSTox Substance ID: DTXSID60960010
• Nikkaji Number: J354.640C
• Wikidata: Q63396334
• Mol file: 39251-01-9.mol

Synonyms:39251-01-9;S-Propyl benzenecarbothioate;Benzenecarbothioic acid, S-propyl ester;Benzenecarbothioic acid,S-propyl ester;NCIOpen2_000056;S-PROPYL THIOBENZOATE;S-Propyl benzenecarbothioate #;SCHEMBL6057351;DTXSID60960010;YPACPXJQEYROHD-UHFFFAOYSA-N;NSC38994;NSC64369;NSC-38994;NSC-64369;Q63396334

Chemical Property of S-Propyl benzenecarbothioate

Chemical Property:

• Vapor Pressure: 0.0178mmHg at 25°C
• Boiling Point: 253.9°Cat760mmHg
• Flash Point: 100.2°C
• Density: 1.073g/cm³
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 180.06088618
• Heavy Atom Count: 12
• Complexity: 139

Purity/Quality:

99%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCSC(=O)C1=CC=CC=C1

Technology Process of S-Propyl benzenecarbothioate

There total 13 articles about S-Propyl benzenecarbothioate 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%

1-thiopropane (107-03-9) + benzaldehyde (100-52-7) → propyl thiobenzoate (39251-01-9)

Guidance literature:

With Phenazin; 1,8-diazabicyclo[5.4.0]undec-7-ene; In N,N-dimethyl-formamide; at 27 ℃; for 12h; Schlenk technique;

DOI:10.1002/cctc.201501140

Reference yield: 89.0%

1-thiopropane (107-03-9) + benzoic acid (65-85-0,8013-63-6) → propyl thiobenzoate (39251-01-9)

Guidance literature:

With triphenylphosphine; In acetonitrile; for 4h; Heating;

DOI:10.1021/jo8000782

Reference yield: 86.0%

1-thiopropane (107-03-9) + benzoyl chloride (98-88-4) → propyl thiobenzoate (39251-01-9)

Guidance literature:

With zinc(II) oxide; at 20 ℃; for 0.166667h;

DOI:10.1071/CH08202

upstream raw materials:

thiobenzoic acid

propyl benzenecarboximidoate

thiobenzoic acid

n-propyl chlorothioformate

Refernces

• 1、 Rong, Guangwei,Mao, Jincheng,Liu, Defu,Yan, Hong,Zheng, Yang,Chen, Jie. "Formation of C(sp2)-S bonds through decarboxylation of α-oxocarboxylic acids with disulfides or thiophenols". . p. 26461 - 26464. Retrieved 2015/03/30.
• 2、 Iranpoor, Nasser,Firouzabadi, Habib,Khalili, Dariush,Motevalli, Somayeh. "Easily prepared azopyridines as potent and recyclable reagents for facile esterification reactions. An efficient modified mitsunobu reaction". . p. 4882 - 4887. Retrieved 2008/09/21.