2-Mercaptobenzyl alcohol

Base Information

• Chemical Name: 2-Mercaptobenzyl alcohol
• CAS No.: 4521-31-7
• Molecular Formula: C7H8OS
• Molecular Weight: 140.206
• European Community (EC) Number: 628-061-4
• DSSTox Substance ID: DTXSID40196436
• Nikkaji Number: J707.859E
• Wikidata: Q72488506
• Mol file: 4521-31-7.mol

Synonyms:2-Mercaptobenzyl alcohol;4521-31-7;(2-mercaptophenyl)methanol;(2-Sulfanylphenyl)methanol;o-Mercaptobenzyl alcohol;Benzenemethanol, 2-mercapto-;2-Mercaptobenzyl alcohol, tech.;2-Mercaptobenzylalcohol;hydroxymethylthiophenol;o-mercaptobenzylalcohol;2-Hydroxymethylthiophenol;(2-Sulfanylphenyl)methanol #;SCHEMBL423675;DTXSID40196436;AMY24798;MFCD00014448;AKOS015890616;FS-4621;2-Mercaptobenzyl alcohol, technical grade;A7122;CS-0323115;FT-0612761;F20473

Chemical Property of 2-Mercaptobenzyl alcohol

Chemical Property:

• Vapor Pressure: 0.00231mmHg at 25°C
• Melting Point: 31-32 °C(lit.)
• Refractive Index: n20/D 1.612(lit.)
• Boiling Point: 276.5 °C at 760 mmHg
• PKA: 6.48±0.43(Predicted)
• Flash Point: 121 °C
• PSA: 59.03000
• Density: 1.21 g/cm³
• LogP: 1.46760
• Storage Temp.: 2-8°C
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 140.02958605
• Heavy Atom Count: 9
• Complexity: 85

Purity/Quality:

99% ^*data from raw suppliers

(2-Sulfanylphenyl)methanol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T, Xi
• Hazard Codes: Xi,T
• Statements: 41
• Safety Statements: 26-39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

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

Technology Process of 2-Mercaptobenzyl alcohol

There total 29 articles about 2-Mercaptobenzyl alcohol 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: 100.0%

Methyl thiosalicylate (4892-02-8) → o-hydroxymethyl thiophenol (4521-31-7)

Guidance literature:

Methyl thiosalicylate; With lithium aluminium tetrahydride; In tetrahydrofuran; at 20 ℃; for 3h; Inert atmosphere;

With hydrogenchloride; In tetrahydrofuran; water; ethyl acetate; at 0 ℃; Inert atmosphere;

Reference yield: 98.0%

Thiosalicylic acid (147-93-3) → o-hydroxymethyl thiophenol (4521-31-7)

Guidance literature:

With lithium aluminium tetrahydride; In tetrahydrofuran; at 20 ℃; for 3h;

DOI:10.1021/jo049344o

Reference yield: 95.0%

C20H19N3O2S → N-(4-methoxylphenyl)-4,6-dimethyl-2-pyrimidinamine (23951-85-1) + o-hydroxymethyl thiophenol (4521-31-7)

Guidance literature:

With lithium aluminium tetrahydride; In tetrahydrofuran; for 2h; Heating;

DOI:10.1016/j.tetlet.2007.11.096

upstream raw materials:

1,2-bis(2-(hydroxymethyl)phenyl)disulfane

2-(methylthio)benzyl alcohol

alpha-mercaptophenylacetic acid

Thiosalicylic acid

Downstream raw materials:

2-(2-hydroxymethylphenylthio)benzaldehyde

(2-ethylsulfanyl-phenyl)-methanol

2-(4-Trifluormethyl-phenylmercapto)-benzylalkohol

[2-(2-Fluoro-4-nitro-phenylsulfanyl)-phenyl]-methanol

Refernces

• 1、 Luque-Agudo,Albarrán-Velo,Fernández-Bola?os,López,Light,Padrón,Lagunes,Román,Serrano,Gil. "Synthesis and antiproliferative activity of sulfa-Michael adducts and thiochromenes derived from carbohydrates". . p. 3154 - 3162. Retrieved 2017.
• 2、 -. "DEPALMITOYLATING COMPOSITIONS AND THE USE THEREOF". Paragraph 0359; 0369-0370. . Retrieved 2021/02/19.
• 3、 Jia, Yan,Si, Lihui,Lin, Ruixin,Jin, Hongjuan,Jian, Wenwen,Yu, Qing,Yang, Shuli. "Thiophenol-formaldehyde triazole causes apoptosis induction in ovary cancer cells and prevents tumor growth formation in mice model". . p. 62 - 70. Retrieved 2019/04/04.