2-(3,4-Dihydroxyphenyl)-2-oxoethyl thiocyanate

Base Information

• Chemical Name: 2-(3,4-Dihydroxyphenyl)-2-oxoethyl thiocyanate
• CAS No.: 101714-41-4
• Molecular Formula: C₉H₇NO₃S
• Molecular Weight: 209.225
• European Community (EC) Number: 808-327-8
• DSSTox Substance ID: DTXSID60586532
• Nikkaji Number: J2.443.459A
• Wikidata: Q27158473
• Mol file: 101714-41-4.mol

Synonyms:1-(3,4-dihydroxyphenyl)-2-thiocyanate-ethanone;BIP inducer X cpd;BIX compound

Chemical Property of 2-(3,4-Dihydroxyphenyl)-2-oxoethyl thiocyanate

Chemical Property:

• Boiling Point: 517℃
• Flash Point: 267℃
• PSA: 106.62000
• Density: 1.476
• LogP: 1.49478
• Storage Temp.: 2-8°C
• Solubility.: DMSO: soluble20mg/mL, clear
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 209.01466426
• Heavy Atom Count: 14
• Complexity: 260

Purity/Quality:

98%,99%, ^*data from raw suppliers

BIX ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 43
• Safety Statements: 36/37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1C(=O)CSC#N)O)O
• Uses: BIX has been used in cell viability assay.

Technology Process of 2-(3,4-Dihydroxyphenyl)-2-oxoethyl thiocyanate

There total 3 articles about 2-(3,4-Dihydroxyphenyl)-2-oxoethyl thiocyanate 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:

2-chloro-3',4'-dihydroxyacetophenone (99-40-1) + potassium thioacyanate (333-20-0) → 1-(3,4-dihydroxyphenyl)-2-thiocyanate-ethanone (101714-41-4)

Guidance literature:

With ethanol; sodium iodide;

Reference yield:

2-chloro-3',4'-dihydroxyacetophenone (99-40-1) + ammonium thiocyanate (1147550-11-5) → 1-(3,4-dihydroxyphenyl)-2-thiocyanate-ethanone (101714-41-4)

Guidance literature:

With water;

Reference yield:

2-bromo-1-(3,4-dihydroxyphenyl)ethanone (40131-99-5) + potassium thioacyanate (333-20-0) → 1-(3,4-dihydroxyphenyl)-2-thiocyanate-ethanone (101714-41-4)

Guidance literature:

With ethanol; sodium iodide;

upstream raw materials:

2-chloro-3',4'-dihydroxyacetophenone

potassium thioacyanate

ammonium thiocyanate

2-bromo-1-(3,4-dihydroxyphenyl)ethanone

Downstream raw materials:

4-(3,4-dihydroxy-phenyl)-3H-thiazol-2-one