3-(2-Hydroxyethyl)benzonitrile

Base Information

• Chemical Name: 3-(2-Hydroxyethyl)benzonitrile
• CAS No.: 193290-27-6
• Molecular Formula: C9H9 N O
• Molecular Weight: 147.177
• Hs Code.: 2926909090
• DSSTox Substance ID: DTXSID70565555
• Nikkaji Number: J1.960.239G
• Wikidata: Q82450713
• Mol file: 193290-27-6.mol

Synonyms:3-(2-Hydroxyethyl)benzonitrile;193290-27-6;2-(3-CYANO-PHENYL)ETHANOL;MFCD10001394;Benzonitrile, 3-(2-hydroxyethyl)-;SCHEMBL320197;DTXSID70565555;SDFBOAJVHGKEAO-UHFFFAOYSA-N;3-(2-hydroxy-ethyl)-benzonitrile;AKOS006304513;AB56090;CS-W023073;DS-3462;AM803443;SY108751;A880273

Chemical Property of 3-(2-Hydroxyethyl)benzonitrile

Chemical Property:

• Boiling Point: 288.3±15.0 °C(Predicted)
• PKA: 14.68±0.10(Predicted)
• PSA: 44.02000
• Density: 1.12±0.1 g/cm3(Predicted)
• LogP: 1.09308
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 147.068413911
• Heavy Atom Count: 11
• Complexity: 158

Purity/Quality:

97% ^*data from raw suppliers

3-(2-Hydroxyethyl)benzonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-(2-Hydroxyethyl)benzonitrile

There total 7 articles about 3-(2-Hydroxyethyl)benzonitrile 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: 100.0%

3-cyanophenyl-1-acetaldehyde (109346-98-7) → 3-(2-hydroxyethyl)benzonitrile (193290-27-6)

Guidance literature:

With sodium tetrahydroborate; In ethanol; at 3 ℃; for 3h;

DOI:10.1016/S0968-0896(02)00106-2

Reference yield: 69.0%

3-cyanostyrene (5338-96-5) → 3-(2-hydroxyethyl)benzonitrile (193290-27-6)

Guidance literature:

3-cyanostyrene; With borane; In tetrahydrofuran; at 0 ℃; for 1h;

With sodium hydroxide; dihydrogen peroxide; In tetrahydrofuran; at 0 ℃; for 0.666667h;

Reference yield:

2-(3-cyanophenyl)acetic acid (1878-71-3) → 3-(2-hydroxyethyl)benzonitrile (193290-27-6)

Guidance literature:

2-(3-cyanophenyl)acetic acid; With borane-THF; In tetrahydrofuran; at 0 - 20 ℃;

With water; In tetrahydrofuran;

upstream raw materials:

3-cyanostyrene

3-cyanophenyl-1-acetaldehyde

3-cyanobromobenzene

2-(3-bromophenyl)ethan-1-ol

Downstream raw materials:

2-(3-(aminomethyl)phenyl)ethan-1-ol

3-(2-chloroethyl)benzonitrile

C₂₇H₃₅N₃O₅S

tert-butyl [2-(3-cyanophenyl)ethoxy]acetate