2-[(4-Hydroxyphenyl)methyl]propanedinitrile

Base Information

• Chemical Name: 2-[(4-Hydroxyphenyl)methyl]propanedinitrile
• CAS No.: 5553-97-9
• Molecular Formula: C10H8 N2 O
• Molecular Weight: 172.186
• DSSTox Substance ID: DTXSID90274470
• Nikkaji Number: J663.640C
• Wikidata: Q27195302
• NCI Thesaurus Code: C2034
• ChEMBL ID: CHEMBL76587
• Mol file: 5553-97-9.mol

Synonyms:Tyrphostin A63;5553-97-9;tyrphostin 63;2-[(4-hydroxyphenyl)methyl]propanedinitrile;(4-hydroxybenzyl)propanedinitrile;AG 43;alpha-Cyano-(4-hydroxy)dihydrocinnamonitrile;ag43;benzylidenemalononitrile (BMN) deriv. 63;CHEMBL76587;(4-hydroxybenzyl)malononitrile;BDBM4378;SCHEMBL6824590;2-(4-hydroxybenzyl)malononitrile;DTXSID90274470;CHEBI:114192;HSCI1_000082;MKR103568;AKOS006271869;FT-0690443;BRD-K61590534-001-01-4;Q27195302

Chemical Property of 2-[(4-Hydroxyphenyl)methyl]propanedinitrile

Chemical Property:

• Vapor Pressure: 1.1E-07mmHg at 25°C
• Boiling Point: 421oC at 760 mmHg
• Flash Point: 208.4oC
• PSA: 67.81000
• Density: 1.222g/cm3
• LogP: 1.59806
• Storage Temp.: 2-8°C
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 172.063662883
• Heavy Atom Count: 13
• Complexity: 233

Purity/Quality:

98%Min ^*data from raw suppliers

TYRPHOSTIN A63 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

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

Technology Process of 2-[(4-Hydroxyphenyl)methyl]propanedinitrile

There total 6 articles about 2-[(4-Hydroxyphenyl)methyl]propanedinitrile 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: 60.0%

2-(4-hydroxyphenylmethylene)malononitrile (3785-90-8) → Tyrphostin A63 (5553-97-9)

Guidance literature:

With sodium tetrahydroborate; zinc(II) oxide; at 25 ℃; for 0.0333333h; neat (no solvent);

DOI:10.1002/hlca.200890072

Reference yield:

4-hydroxy-benzaldehyde (123-08-0,65581-83-1) + malononitrile (109-77-3) → Tyrphostin A63 (5553-97-9)

Guidance literature:

With hydrogenchloride; sodium tetrahydroborate; In ethanol; water; at 20 ℃;

DOI:10.1016/j.ejmech.2014.03.063

Reference yield:

1,1-dicyanoethylene (922-64-5) + phenol (108-95-2,27073-41-2) → Tyrphostin A63 (5553-97-9)

Guidance literature:

With aluminium trichloride; 1,1,2,2-tetrachloroethane; at 30 - 35 ℃;

DOI:10.1021/ja01633a043

upstream raw materials:

1,1-dicyanoethylene

phenol

2-(4-hydroxyphenylmethylene)malononitrile

4-hydroxy-benzaldehyde

Downstream raw materials:

4-[(3,5-diamino-1H-pyrazol-4-yl)methyl]phenol

[8-(4-hydroxybenzyl)-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrazolo[1,5-a][1,3,5]triazin-7-yl]thiourea

C₁₈H₂₂N₆O₅S₂

2-(4-hydroxybenzyl)malonic acid

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