4-(Dibromomethyl)-3-methoxybenzonitrile

Base Information

• Chemical Name: 4-(Dibromomethyl)-3-methoxybenzonitrile
• CAS No.: 914106-35-7
• Molecular Formula: C9H7Br2NO
• Molecular Weight: 304.969
• Hs Code.: 2926909090
• DSSTox Substance ID: DTXSID60586552
• Wikidata: Q82478697
• Mol file: 914106-35-7.mol

Synonyms:4-(dibromomethyl)-3-methoxybenzonitrile;914106-35-7;4-Dibromomethyl-3-methoxybenzonitrile;SCHEMBL1793475;DTXSID60586552;MFCD25968869;AKOS022171895;BS-17847;4-(dibromo-methyl)-3-methoxy-benzonitrile;DB-206046;A860467

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

Chemical Property:

• PSA: 33.02000
• LogP: 3.35528
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 304.88739
• Heavy Atom Count: 13
• Complexity: 211

Purity/Quality:

97% ^*data from raw suppliers

4-(Dibromomethyl)-3-methoxybenzonitrile 97% ^*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)C(Br)Br

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

There total 1 articles about 4-(Dibromomethyl)-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: 77.0%

3-methoxy-4-methylcyano-benzene (3556-60-3) → 3-methoxy-4-dibromomethylbenzonitrile (914106-35-7)

Guidance literature:

With N-Bromosuccinimide; dibenzoyl peroxide; In tetrachloromethane; for 3h; Heating;

DOI:10.1021/jm0612867

Reference yield:

3-methoxy-4-dibromomethylbenzonitrile (914106-35-7) → 3,5-Bis(4-amidino-2-methoxyphenyl)isoxazole

Guidance literature:

Multi-step reaction with 7 steps

1: 99 percent / AgNO₃ / H₂O; ethanol / 0.5 h / Heating

2: 95 percent / hydroxylamine hydrochloride / aq. ethanol

3: 99 percent / N-chlorosuccinimide / dimethylformamide / 25 °C

4: 76 percent / bis(tributyltin) oxide / CH₂Cl₂

5: 79 percent / potassium tert-butoxide; hydroxylamine hydrochloride / dimethylsulfoxide / 288 h

6: 94 percent / AcOH

7: H₂; AcOH / Pd/C / ethanol / 2.5 h / 3102.97 Torr

With N-chloro-succinimide; hydroxylamine hydrochloride; potassium tert-butylate; hydrogen; silver nitrate; acetic acid; bis(tri-n-butyltin)oxide; palladium on activated charcoal; In ethanol; dichloromethane; water; dimethyl sulfoxide; N,N-dimethyl-formamide;

DOI:10.1021/jm0612867

Reference yield:

3-methoxy-4-dibromomethylbenzonitrile (914106-35-7) → 4-cyano-2-methoxybenzaldoxime (914106-39-1)

Guidance literature:

Multi-step reaction with 2 steps

1: 99 percent / AgNO₃ / H₂O; ethanol / 0.5 h / Heating

2: 95 percent / hydroxylamine hydrochloride / aq. ethanol

With hydroxylamine hydrochloride; silver nitrate; In ethanol; water;

DOI:10.1021/jm0612867

upstream raw materials:

3-methoxy-4-methylcyano-benzene

Downstream raw materials:

4-cyano-2-methoxybenzaldoxime

4-cyano-2-methoxybenzaldehyde chlorooxime

3-(4-cyano-2-methoxyphenyl)-5-(4-cyanophenyl)isoxazole

3,5-bis(4-cyano-2-methoxyphenyl)isoxazole