4-(Bromomethyl)-3-methoxybenzonitrile

Base Information

• Chemical Name: 4-(Bromomethyl)-3-methoxybenzonitrile
• CAS No.: 104436-60-4
• Molecular Formula: C9H8 Br N O
• Molecular Weight: 226.073
• Hs Code.: 2926909090
• European Community (EC) Number: 837-332-8
• DSSTox Substance ID: DTXSID30563638
• Wikidata: Q82448111
• Mol file: 104436-60-4.mol

Synonyms:104436-60-4;4-(bromomethyl)-3-methoxybenzonitrile;4-CYANO-2-METHOXYBENZYL BROMIDE;Benzonitrile,4-(bromomethyl)-3-methoxy-;Benzonitrile, 4-(bromomethyl)-3-methoxy-;4-cyano-2-methoxybenzyl bromide;4-bromomethyl-3-methoxybenzonitrile;SCHEMBL411153;4-cyano-2-methoxybenzylbromide;DTXSID30563638;MVOJMSXNCBJLFJ-UHFFFAOYSA-N;4-Bromomethy-3-methoxybenzonitrile;4-Bromomethyl-3-methoxy-benzonitrile;MFCD07368343;AKOS015914582;BS-14210;EN300-123137

Chemical Property of 4-(Bromomethyl)-3-methoxybenzonitrile

Chemical Property:

• Melting Point: 87-91 °C
• Boiling Point: 302.5±37.0 °C(Predicted)
• PSA: 33.02000
• Density: 1.48±0.1 g/cm3(Predicted)
• LogP: 2.46178
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 224.97893
• Heavy Atom Count: 12
• Complexity: 186

Purity/Quality:

98%min ^*data from raw suppliers

4-Cyano-2-methoxybenzylBromide ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=C(C=CC(=C1)C#N)CBr

Technology Process of 4-(Bromomethyl)-3-methoxybenzonitrile

There total 10 articles about 4-(Bromomethyl)-3-methoxybenzonitrile 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: 87.0%

3-methoxy-4-methylcyano-benzene (3556-60-3) → 4-bromomethyl-3-methoxybenzonitrile (104436-60-4)

Guidance literature:

With N-Bromosuccinimide; dibenzoyl peroxide; In tetrachloromethane; for 5h; Heating / reflux;

Reference yield: 85.0%

4-(hydroxymethyl)-3-methoxybenzonitrile (890038-13-8) → 4-bromomethyl-3-methoxybenzonitrile (104436-60-4)

Guidance literature:

With carbon tetrabromide; triphenylphosphine; In dichloromethane; at 0 - 20 ℃; for 2h;

Reference yield:

N-Bromosuccinimide (128-08-5) + 3-methoxy-4-methylcyano-benzene (3556-60-3) → 4-bromomethyl-3-methoxybenzonitrile (104436-60-4)

Guidance literature:

With dibenzoyl peroxide; In tetrachloromethane;

upstream raw materials:

3-methoxy-4-methylcyano-benzene

4-cyano-2-nitrotoluene

3-hydroxy-4-methylbenzonitrile

5-cyano-2-methylaniline

Downstream raw materials:

4-azidomethyl-3-methoxy-benzonitrile

4-[5-(tert-butyl-dimethyl-silanyloxymethyl)-imidazol-1-ylmethyl]-3-methoxy-benzonitrile

1-{2-Hydroxy-4-[2-methoxy-4-(1H-tetrazol-5-yl)-benzyloxy]-3-propyl-phenyl}-ethanone

sodium 6-(4-cyano-2-methoxybenzyloxy)naphthalene-2-sulfonate

Refernces

• 1、 -. "MASP-2 INHIBITORS AND METHODS OF USE". Paragraph 1738-1740. . Retrieved 2019/12/24.
• 2、 -. "HETEROCYCLIC CGRP RECEPTOR ANTAGONISTS". Page/Page column 177-178. . Retrieved 2015/11/09.