2-Thienylmethyl benzoate

Base Information

• Chemical Name: 2-Thienylmethyl benzoate
• CAS No.: 85455-66-9
• Molecular Formula: C12H10O2S
• Molecular Weight: 218.276
• Hs Code.: 2934999090
• European Community (EC) Number: 287-300-7
• UNII: T6UJD565HM
• DSSTox Substance ID: DTXSID70234678
• Nikkaji Number: J333.202K
• Wikidata: Q83116505
• Mol file: 85455-66-9.mol

Synonyms:2-Thienylmethyl benzoate;85455-66-9;EINECS 287-300-7;2-thenyl benzoate;thiophen-2-ylmethyl benzoate;2-Thiophenemethanol benzoate;T6UJD565HM;2-Thiophenemethanol, benzoate;SCHEMBL7217776;2-Thiophenemethanol, 2-benzoate;DTXSID70234678

Chemical Property of 2-Thienylmethyl benzoate

Chemical Property:

• Vapor Pressure: 0.000199mmHg at 25°C
• Boiling Point: 327.7°Cat760mmHg
• Flash Point: 152°C
• PSA: 54.54000
• Density: 1.229g/cm³
• LogP: 3.10510
• XLogP3: 3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 218.04015073
• Heavy Atom Count: 15
• Complexity: 212

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C(=O)OCC2=CC=CS2

Technology Process of 2-Thienylmethyl benzoate

There total 13 articles about 2-Thienylmethyl benzoate 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: 97.0%

N,N-phenyl-p-toluenesulfonylbenzamide (74542-54-4) + 2-thiophenemethanol (636-72-6) → thiophen-2-yl-methyl benzoate (85455-66-9)

Guidance literature:

With cesium fluoride; In acetonitrile; at 100 ℃; for 15h; Sealed tube;

DOI:10.1002/chem.201800336

Reference yield: 93.0%

2-thiophenemethanol (636-72-6) + benzoyl chloride (98-88-4) → thiophen-2-yl-methyl benzoate (85455-66-9)

Guidance literature:

With triethylamine; In tetrahydrofuran;

DOI:10.1016/0040-4020(96)00814-9

Reference yield: 92.0%

2-Methylthiophene (554-14-3) + benzoic acid (65-85-0,8013-63-6) → thiophen-2-yl-methyl benzoate (85455-66-9)

Guidance literature:

With di-tert-butyl peroxide; C₁₁H₂₃N₂⁽¹⁺⁾*Br₄Fe^(1-); at 110 ℃; for 24h;

DOI:10.1021/acs.orglett.7b00148

upstream raw materials:

2-Chloromethylthiophene

sodium benzoate

2-thiophenemethanol

benzoyl chloride

Downstream raw materials:

thiophene

2-Methylthiophene

thiophene-2-carbaldehyde

1,2-bis(thiophen-2-yl)ethane

Refernces

• 1、 Toyao, Takashi,Nurnobi Rashed, Md.,Morita, Yoshitsugu,Kamachi, Takashi,Hakim Siddiki,Ali, Md. A.,Touchy,Kon, Kenichi,Maeno, Zen,Yoshizawa, Kazunari,Shimizu, Ken-ichi. "Esterification of Tertiary Amides by Alcohols Through C?N Bond Cleavage over CeO2". . p. 449 - 456. Retrieved 2018/09/11.
• 2、 Ye, Danfeng,Liu, Zhiyuan,Chen, Hao,Sessler, Jonathan L.,Lei, Chuanhu. "Cesium Carbonate Catalyzed Esterification of N-Benzyl- N-Boc-amides under Ambient Conditions". supporting information. p. 6888 - 6892. Retrieved 2019/09/07.