Thiocyanic acid, 4-hydroxy-2-methylphenyl ester

Base Information

• Chemical Name: Thiocyanic acid, 4-hydroxy-2-methylphenyl ester
• CAS No.: 3774-54-7
• Molecular Formula: C8H7 N O S
• Molecular Weight: 165.216
• Hs Code.: 2930909090
• European Community (EC) Number: 223-224-2
• NSC Number: 31039,4679
• DSSTox Substance ID: DTXSID70191176
• Nikkaji Number: J217.673D
• Wikidata: Q83063672
• Mol file: 3774-54-7.mol

Synonyms:3774-54-7;3-methyl-4-thiocyanatophenol;Thiocyanic acid, 4-hydroxy-2-methylphenyl ester;EINECS 223-224-2;AI3-19636;(4-hydroxy-2-methylphenyl) thiocyanate;NSC4679;Thiocyanic acid,4-hydroxy-2-methylphenyl ester;3-methyl4-thiocyanato-phenol;3-methyl-4-thiocyanato-phenol;SCHEMBL5635870;DTXSID70191176;NSC 4679;NSC-4679;NSC31039;NSC 31039;NSC-31039;AKOS040752955;Thiocyanic acid 4-hydroxy-2-methylphenyl ester

Chemical Property of Thiocyanic acid, 4-hydroxy-2-methylphenyl ester

Chemical Property:

• Vapor Pressure: 0.00127mmHg at 25°C
• Boiling Point: 289.4°Cat760mmHg
• Flash Point: 128.8°C
• PSA: 69.32000
• Density: 1.29g/cm³
• LogP: 2.27378
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 165.02483502
• Heavy Atom Count: 11
• Complexity: 174

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=CC(=C1)O)SC#N

Technology Process of Thiocyanic acid, 4-hydroxy-2-methylphenyl ester

There total 8 articles about Thiocyanic acid, 4-hydroxy-2-methylphenyl ester 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-thiocyanatodibenzenesulfonimide + 3-methyl-phenol (108-39-4) → 3-methyl-4-thiocyanato phenol (3774-54-7)

Guidance literature:

In acetonitrile; for 0.166667h;

DOI:10.1039/c9ob01340g

Reference yield: 94.0%

ammonium thiocyanate + 3-methyl-phenol (108-39-4) → 3-methyl-4-thiocyanato phenol (3774-54-7)

Guidance literature:

With N-chloro-succinimide; at 20 ℃; for 0.166667h; Irradiation; Green chemistry;

DOI:10.1080/00397911.2017.1390139

Reference yield: 88.0%

N-selenocyanatosaccharin + 3-methyl-phenol (108-39-4) → 3-methyl-4-thiocyanato phenol (3774-54-7)

Guidance literature:

In dichloromethane; at 20 ℃; for 12h;

DOI:10.1021/acs.joc.7b02850

upstream raw materials:

3-methyl-phenol

ammonium thiocyanate

sodium thiocyanide

Downstream raw materials:

2-methyl-4-octyloxyphenyl thiocyanate

ethyl 2-(3-methyl-4-(1-(3-(4-methyl-5-oxo-1-(4-trifluoromethyl-phenyl)-4,5-dihydrogen-1H-1,2,4-triazolyl))-benzylthio)-phenoxy)-acetate

Refernces

• 1、 Hosseini-Sarvari, Mona,Hosseinpour, Zeinab,Koohgard, Mehdi,Sarvestani, Abdollah Masoudi. "ARS-TiO2 photocatalyzed direct functionalization of sp2 C-H bonds toward thiocyanation and cyclization reactions under visible light". . p. 1401 - 1407. Retrieved 2020/03/26.
• 2、 -. "MATRIX METALLOPROTEINASE (MMP) INHIBITORS AND METHODS OF USE THEREOF". Paragraph 0562-0563. . Retrieved 2019/12/02.