3-Bromo-4,5-dimethoxybenzonitrile

Base Information

• Chemical Name: 3-Bromo-4,5-dimethoxybenzonitrile
• CAS No.: 781654-31-7
• Molecular Formula: C9H8 Br N O2
• Molecular Weight: 242.072
• Hs Code.: 2926909090
• DSSTox Substance ID: DTXSID30352802
• Wikidata: Q82130163
• Mol file: 781654-31-7.mol

Synonyms:3-bromo-4,5-dimethoxybenzonitrile;781654-31-7;MFCD02256494;3-BROMO-4,5-DIMETHOXY-BENZONITRILE;SCHEMBL523635;F3099-6742;DTXSID30352802;PTCVIEQABWPBTA-UHFFFAOYSA-N;3-bromo-4,5 dimethoxybenzonitrile;AKOS000273719;AS-40548;CS-0322441;FT-0769563;3-Bromo-4,5-dimethoxybenzonitrile, AldrichCPR;SR-01000298563;SR-01000298563-1

Chemical Property of 3-Bromo-4,5-dimethoxybenzonitrile

Chemical Property:

• Vapor Pressure: 0.00198mmHg at 25°C
• Refractive Index: 1.569
• Boiling Point: 291.1°C at 760 mmHg
• Flash Point: 129.9°C
• PSA: 42.25000
• Density: 1.53g/cm³
• LogP: 2.33798
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 240.97384
• Heavy Atom Count: 13
• Complexity: 213

Purity/Quality:

99% ^*data from raw suppliers

3-Bromo-4,5-dimethoxybenzonitrile Aldrich ^*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)Br)OC

Technology Process of 3-Bromo-4,5-dimethoxybenzonitrile

There total 12 articles about 3-Bromo-4,5-dimethoxybenzonitrile 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%

5-bromoveratralaldehyde (6948-30-7) → 3-bromo-4,5-dimethoxybenzonitrile (781654-31-7)

Guidance literature:

With formic acid; hydroxylamine hydrochloride; sodium formate; at 50 - 120 ℃; for 55h;

Reference yield: 94.0%

5-bromo-4-hydroxy-3-methoxybenzonitrile (52805-45-5) + dimethyl sulfate (77-78-1) → 3-bromo-4,5-dimethoxybenzonitrile (781654-31-7)

Guidance literature:

5-bromo-4-hydroxy-3-methoxybenzonitrile; With potassium carbonate; In acetone; at 50 ℃; for 0.5h; Inert atmosphere;

dimethyl sulfate; In acetone; at 50 ℃; Inert atmosphere;

DOI:10.1039/c3md00192j

Reference yield:

5-bromo-4-hydroxy-3-methoxybenzonitrile (52805-45-5) → 3-bromo-4,5-dimethoxybenzonitrile (781654-31-7)

Guidance literature:

5-bromo-4-hydroxy-3-methoxybenzonitrile; With potassium carbonate; In acetone; at 50 ℃; for 0.5h;

With dimethyl sulfate; In acetone;

DOI:10.1016/j.ejmech.2014.11.032

upstream raw materials:

acetic anhydride

5-bromoveratralaldehyde

5-bromo-4-hydroxy-3-methoxybenzaldehyde

5-bromo-4-hydroxy-3-methoxybenzonitrile

Refernces

• 1、 Wang, Chen,Gao, Hongping,Dong, Jinyun,Zhang, Yanmin,Su, Ping,Shi, Yaling,Zhang, Jie. "Biphenyl derivatives incorporating urea unit as novel VEGFR-2 inhibitors: Design, synthesis and biological evaluation". . p. 277 - 284. Retrieved 2014/01/17.
• 2、 -. "SUBSTITUTED NAPHTHYRIDINES AND THEIR USE AS MEDICAMENTS". Page/Page column 21. . Retrieved 2012/02/06.