2-(3,4-Dihydroxyphenyl)acetonitrile

Base Information

• Chemical Name: 2-(3,4-Dihydroxyphenyl)acetonitrile
• CAS No.: 1126-62-1
• Molecular Formula: C8H7NO2
• Molecular Weight: 149.149
• Hs Code.: 2926909090
• DSSTox Substance ID: DTXSID80447959
• Nikkaji Number: J950.118E
• Wikidata: Q82266861
• Mol file: 1126-62-1.mol

Synonyms:2-(3,4-Dihydroxyphenyl)acetonitrile;1126-62-1;(3,4-dihydroxyphenyl)acetonitrile;MFCD00236011;3,4-DIHYDROXYPHENYLACETONITRILE;3,4-dihydroxyBenzeneacetonitrile;4,5-dihydroxyphenylacetonitrile;SCHEMBL1465493;DTXSID80447959;IXDSDBYUZFMVBW-UHFFFAOYSA-N;BAA12662;(3,4-dihydroxy-phenyl)-acetonitrile;2-(3,4-Dihydroxyphenyl)-acetonitrile;AKOS006272215;NS-01136;CS-0161192;FT-0728447;D82364

Chemical Property of 2-(3,4-Dihydroxyphenyl)acetonitrile

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 127-128 °C
• Refractive Index: 1.619
• Boiling Point: 374.713 °C at 760 mmHg
• PKA: 9.35±0.10(Predicted)
• Flash Point: 180.421 °C
• PSA: 64.25000
• Density: 1.326 g/cm³
• LogP: 1.16388
• Storage Temp.: Inert atmosphere,Room Temperature
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 149.047678466
• Heavy Atom Count: 11
• Complexity: 172

Purity/Quality:

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

2-(3,4-Dihydroxyphenyl)acetonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC(=C(C=C1CC#N)O)O

Technology Process of 2-(3,4-Dihydroxyphenyl)acetonitrile

There total 7 articles about 2-(3,4-Dihydroxyphenyl)acetonitrile 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: 80.0%

3,4-dimethoxyphenylacetonitrile (93-17-4) → (3,4-dihydroxy-phenyl)-acetonitrile (1126-62-1)

Guidance literature:

With pyridine; pyridine hydrochloride; potassium iodide; at 150 - 160 ℃; for 66h; Temperature; Concentration; Reagent/catalyst;

Reference yield: 54.0%

3,4-methylenedioxyphenylacetonitrile (4439-02-5) → (3,4-dihydroxy-phenyl)-acetonitrile (1126-62-1)

Guidance literature:

3,4-methylenedioxyphenylacetonitrile; With boron tribromide; In dichloromethane; at -78 - 20 ℃;

With water; In dichloromethane;

Reference yield:

3,4-diethoxyphenylacetonitrile (27472-21-5) → (3,4-dihydroxy-phenyl)-acetonitrile (1126-62-1)

Guidance literature:

With boron tribromide; In dichloromethane; at 20 ℃; for 3h;

upstream raw materials:

2-hydroxy-5-cyanomethylphenylethan-2-one

5'-(chloromethyl)-2'-hydroxyacetophenone

o-hydroxyacetophenone

3,4-methylenedioxyphenylacetonitrile

Downstream raw materials:

[3-Hydroxy-4-oxo-cyclohexa-2,5-dien-(E)-ylidene]-acetonitrile

(3,4-bis-heptyloxy-phenyl)-acetonitrile

C₁₂H₁₃F₆NO₂

2-(3,4-bis(2,2,2-trifluoroethoxy)phenyl)acetonitrile

Refernces

• 1、 -. "Compositions for Treatment of Cystic Fibrosis and Other Chronic Diseases". Paragraph 1522. . Retrieved 2015/09/22.
• 2、 -. "COMPOSITIONS FOR TREATMENT OF CYSTIC FIBROSIS AND OTHER CHRONIC DISEASES". . . Retrieved 2012/04/23.