3-Hydroxythiophenol

Base Information

• Chemical Name: 3-Hydroxythiophenol
• CAS No.: 40248-84-8
• Molecular Formula: C6H6OS
• Molecular Weight: 126.179
• Hs Code.: 29309090
• DSSTox Substance ID: DTXSID90371478
• Nikkaji Number: J801.846D
• Wikidata: Q72481976
• Mol file: 40248-84-8.mol

Synonyms:3-Hydroxythiophenol;40248-84-8;3-sulfanylphenol;3-Mercaptophenol;3-Hydroxy thiophenol;3-Hydroxybenzenethiol;Phenol, 3-mercapto-;3-mercapto phenol;3-mercapto-phenol;m-Hydroxy Thiophenol;Thioresorcin;3-hydroxy-benzenethiol;3-Mercaptophenol, 96%;SCHEMBL21502;DOFIAZGYBIBEGI-UHFFFAOYSA-;DTXSID90371478;DOFIAZGYBIBEGI-UHFFFAOYSA-N;MFCD01317829;AKOS007930181;CS-W011156;PS-3198;AC-10003;FT-0615793;H1196;EN300-134541;A825011;InChI=1/C6H6OS/c7-5-2-1-3-6(8)4-5/h1-4,7-8H

Chemical Property of 3-Hydroxythiophenol

Chemical Property:

• Vapor Pressure: 0.00967mmHg at 25°C
• Melting Point: 16-17 °C(lit.)
• Refractive Index: n20/D >1.6290(lit.)
• Boiling Point: 256.3 °C at 760 mmHg
• PKA: 6.50±0.10(Predicted)
• Flash Point: 108.8 °C
• PSA: 59.03000
• Density: 1.255 g/cm³
• LogP: 1.68090
• Storage Temp.: Inert atmosphere,Room Temperature
• Sensitive.: Stench
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 126.01393598
• Heavy Atom Count: 8
• Complexity: 74.9

Purity/Quality:

99% ^*data from raw suppliers

3-Mercaptophenol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi,Xn
• Hazard Codes: Xi,Xn
• Statements: 36-36/37/38-20/21/22
• Safety Statements: 26-36-7/9

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)S)O
• Uses: 3-mercaptophenol may be used in the synthesis of the following:4-(3-hydroxyphenylthio)naphthalene-1,2-dione, which shows fluorosence emission[C6H4-1-(SPPh2)-3-(OPPh2)], a non-symmetric ligand which can combine with PdCl2 to form a pincer complex

Technology Process of 3-Hydroxythiophenol

There total 15 articles about 3-Hydroxythiophenol 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%

3-Iodophenol (626-02-8) → 3-mercaptophenol (40248-84-8)

Guidance literature:

With sodiumsulfide nonahydrate; copper; ethane-1,2-dithiol; In dimethyl sulfoxide; at 100 ℃; for 20h; Inert atmosphere; Green chemistry;

DOI:10.1055/s-0036-1588482

Reference yield: 91.0%

3-methoxybenzenethiol (15570-12-4) → 3-mercaptophenol (40248-84-8)

Guidance literature:

With boron tribromide; In dichloromethane;

Reference yield: 90.0%

→ 3-mercaptophenol (40248-84-8)

Guidance literature:

With copper(ll) sulfate pentahydrate; ethane-1,2-dithiol; potassium hydroxide; In water; dimethyl sulfoxide; at 90 ℃; for 20h; Inert atmosphere;

upstream raw materials:

1-methoxy-3-methylsulfanyl-benzene

hydrogenchloride

3-hydroxybenzene-1-sulfonyl chloride

3,3’-dihydroxydiphenyl disulfide

Downstream raw materials:

2-((3-hydroxyphenyl)thio)-1-phenylethan-1-one

<2.2>(1,3)(1,3)-1-Oxa-10-thia<2.2>(4,6)(1,3)cyclophan

2-(3-hydroxyphenylthio)-5-methoxybenzoic acid

2-(3-hydroxyphenylthio)-4-methoxybenzoic acid

Refernces

• 1、 -. "SINGLE-STEP SYNTHESIS METHOD OF ARYL THIOL AND APPLICATION THEREOF". Paragraph 0032; 0033; 0063; 0067; 0068; 0070. . Retrieved 2017/09/02.
• 2、 Liu, Yajun,Kim, Jihye,Seo, Heesun,Park, Sunghyouk,Chae, Junghyun. "Copper(II)-Catalyzed Single-Step Synthesis of Aryl Thiols from Aryl Halides and 1,2-Ethanedithiol". supporting information. p. 2205 - 2212. Retrieved 2015/07/27.