3-Fluoro-4-(hydroxymethyl)benzonitrile

Base Information

• Chemical Name: 3-Fluoro-4-(hydroxymethyl)benzonitrile
• CAS No.: 219873-06-0
• Molecular Formula: C8H6FNO
• Molecular Weight: 151.14
• Hs Code.: 2926909090
• European Community (EC) Number: 683-699-0
• DSSTox Substance ID: DTXSID90467168
• Wikidata: Q72458225
• Mol file: 219873-06-0.mol

Synonyms:3-fluoro-4-(hydroxymethyl)benzonitrile;219873-06-0;4-cyano-2-fluorobenzyl alcohol;3-Fluoro-4-(hydroxymethyl)-benzonitrile;Benzonitrile, 3-fluoro-4-(hydroxymethyl)-;MFCD09037779;SCHEMBL1162443;DTXSID90467168;YGAURRAHPYQHDC-UHFFFAOYSA-N;AMY14304;3-Fluoro-4-hydroxymethylbenzonitrile;CL9328;AKOS009345801;CS-W001260;AC-26131;AS-46295;SY116565;FT-0654188;3-Fluoro-4-(hydroxymethyl)benzonitrile, 97%;EN300-71255;A21174;J-512471

Chemical Property of 3-Fluoro-4-(hydroxymethyl)benzonitrile

Chemical Property:

• Vapor Pressure: 0.00106mmHg at 25°C
• Melting Point: 63-68°C
• Refractive Index: 1.546
• Boiling Point: 288.8°Cat760mmHg
• PKA: 13.51±0.10(Predicted)
• Flash Point: 128.5°C
• PSA: 44.02000
• Density: 1.27g/cm³
• LogP: 1.18968
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 151.043341977
• Heavy Atom Count: 11
• Complexity: 174

Purity/Quality:

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

3-Fluoro-4-(hydroxymethyl)benzonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 41
• Safety Statements: 26-39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1C#N)F)CO

Technology Process of 3-Fluoro-4-(hydroxymethyl)benzonitrile

There total 9 articles about 3-Fluoro-4-(hydroxymethyl)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: 99.0%

C10H8FNO2 (219873-05-9) → 3-fluoro-4-(hydroxymethyl)benzonitrile (219873-06-0)

Guidance literature:

With sodium methylate; In methanol;

DOI:10.1016/j.tetlet.2010.10.025

Reference yield: 96.0%

3-fluoro-4-formylbenzonitrile (105942-10-7) → 3-fluoro-4-(hydroxymethyl)benzonitrile (219873-06-0)

Guidance literature:

With methanol; sodium tetrahydroborate; at 20 ℃;

Reference yield: 93.0%

4-cyano-2-fluorobenzoic acid (164149-28-4) → 3-fluoro-4-(hydroxymethyl)benzonitrile (219873-06-0)

Guidance literature:

With dimethylsulfide borane complex; In tetrahydrofuran; at 0 - 20 ℃; for 2h;

upstream raw materials:

4-bromo-2-fluorobenzyl alcohol

4-cyano-2-fluorobenzoic acid

dicyanozinc

methyl 4-cyano-2-fluorobenzoate

Downstream raw materials:

4-(bromomethyl)-3-fluorobenzonitrile

3-fluoro-4-(azidomethyl)benzonitrile

3-fluoro-4-formylbenzonitrile

3-fluoro-N'-hydroxy-4-(hydroxymethyl)benzimidamide

Refernces

• 1、 -. "Preparation method of 4-cyano-2-fluorobenzyl alcohol". Paragraph 0035-0038. . Retrieved 2021/10/27.
• 2、 -. "SUBSTITUTED 4-ARYL-1,4-DIHYDRO-1,6-NAPHTHYRIDINAMIDES AND USE THEREOF". . . Retrieved 2016/10/17.