4-Bromo-3-(hydroxymethyl)benzonitrile

Base Information

• Chemical Name: 4-Bromo-3-(hydroxymethyl)benzonitrile
• CAS No.: 905710-66-9
• Molecular Formula: C8H6BrNO
• Molecular Weight: 212.046
• Hs Code.: 2926909090
• DSSTox Substance ID: DTXSID10696094
• Wikidata: Q82625527
• Mol file: 905710-66-9.mol

Synonyms:4-bromo-3-(hydroxymethyl)benzonitrile;905710-66-9;4-BROMO-3-HYDROXYMETHYL-BENZONITRILE;2-Bromo-5-cyanobenzyl Alcohol;SCHEMBL500133;DTXSID10696094;MKEWOMLQLUYQPK-UHFFFAOYSA-N;MFCD11858305;DS-9059;SB39772;CS-0157142;FT-0700846;C77071

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

Chemical Property:

• Boiling Point: 330.8±27.0 °C(Predicted)
• PKA: 13.86±0.10(Predicted)
• PSA: 44.02000
• Density: 1.67±0.1 g/cm3(Predicted)
• LogP: 1.81308
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 210.96328
• Heavy Atom Count: 11
• Complexity: 174

Purity/Quality:

97% ^*data from raw suppliers

4-Bromo-3-hydroxymethyl-benzonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

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

There total 7 articles about 4-Bromo-3-(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: 90.0%

3-formaldehyde-4-bromobenzonitrile (89003-95-2) → 4-bromo-3-(hydroxymethyl)benzonitrile (905710-66-9)

Guidance literature:

With methanol; sodium tetrahydroborate; at 0 ℃; for 0.5h;

Reference yield: 44.0%

4-bromo-3-methylbenzonirtile (41963-20-6) → 4-bromo-3-(hydroxymethyl)benzonitrile (905710-66-9)

Guidance literature:

4-bromo-3-methylbenzonirtile; With N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile); In tetrachloromethane; for 3h; Heating / reflux;

With sodium acetate; In N,N-dimethyl-formamide; at 80 ℃;

With hydrogenchloride; sodium hydroxide; water; more than 3 stages;

Reference yield:

2-bromo-5-cyanobenzyl acetate (254744-14-4) → 4-bromo-3-(hydroxymethyl)benzonitrile (905710-66-9)

Guidance literature:

With sodium hydroxide; In methanol; at 20 ℃; for 1h;

DOI:10.1021/jm0603724

upstream raw materials:

2-bromo-5-cyanobenzyl acetate

4-bromo-3-methylbenzonirtile

4-bromo-3-(bromomethyl)benzonitrile

2-bromo-5-cyanobenzoic acid

Downstream raw materials:

C₁₃H₁₄BrNO₂

C₁₉H₂₆BNO₄

C₂₉H₃₇FN₂O₅

(+)-Desmethylcitalopram