3-Bromo-2-hydroxybenzonitrile

Base Information

• Chemical Name: 3-Bromo-2-hydroxybenzonitrile
• CAS No.: 13073-28-4
• Molecular Formula: C7H4BrNO
• Molecular Weight: 198.019
• Hs Code.: 2926909090
• European Community (EC) Number: 624-475-4
• DSSTox Substance ID: DTXSID50499460
• Nikkaji Number: J2.599.606B
• Wikidata: Q82350248
• Mol file: 13073-28-4.mol

Synonyms:3-BROMO-2-HYDROXYBENZONITRILE;13073-28-4;Benzonitrile, 3-bromo-2-hydroxy-;MFCD11042854;2-Bromo-6-cyanophenol;Benzonitrile,3-bromo-2-hydroxy-;SCHEMBL1343723;DTXSID50499460;BUWXNBPLRLEXOZ-UHFFFAOYSA-N;AMY33699;3-BROMO-2-HYDROXYBENZNITRILE;CL8994;3-Bromo-2-hydroxybenzonitrile, 97%;AKOS015833863;PB14860;PS-5365;SY040916;B5273;CS-0053980;FT-0721996;EN300-7153398;J-005867

Chemical Property of 3-Bromo-2-hydroxybenzonitrile

Chemical Property:

• Melting Point: 118-122 °C
• Boiling Point: 248.2 °C at 760 mmHg
• PKA: 5.63±0.10(Predicted)
• Flash Point: 103.9 °C
• PSA: 44.02000
• Density: 1.79 g/cm³
• LogP: 2.02638
• Storage Temp.: Inert atmosphere,Room Temperature
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 196.94763
• Heavy Atom Count: 10
• Complexity: 162

Purity/Quality:

97% ^*data from raw suppliers

3-Bromo-2-hydroxybenzonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22

MSDS Files:

Useful:

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

Technology Process of 3-Bromo-2-hydroxybenzonitrile

There total 10 articles about 3-Bromo-2-hydroxybenzonitrile 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: 89.0%

(E)-3-bromo-2-hydroxybenzaldehyde oxime → 3-bromo-2-hydroxybenzonitrile (13073-28-4)

Guidance literature:

With di-isopropyl azodicarboxylate; triphenylphosphine; In dichloromethane; at 20 ℃; Inert atmosphere;

DOI:10.1021/jo502396u

Reference yield: 79.0%

2-benzyloxy-3-bromo-benzonitrile (862992-93-6) → 3-bromo-2-hydroxybenzonitrile (13073-28-4)

Guidance literature:

With boron tribromide; In dichloromethane; at -78 ℃; Cooling with acetone-dry ice;

Reference yield: 55.0%

formaldehyd (50-00-0,30525-89-4,61233-19-0) + 2-hydroxybromobenzene (95-56-7) → 3-bromo-2-hydroxybenzonitrile (13073-28-4)

Guidance literature:

formaldehyd; 2-hydroxybromobenzene; With triethylamine; magnesium chloride; In tetrahydrofuran; Heating;

With ammonium hydroxide; In tetrahydrofuran; methanol; for 0.5h;

With ortho-iodoxybenzoic acid; In tetrahydrofuran; methanol; water; Further stages.;

DOI:10.1016/j.tetlet.2008.05.006

upstream raw materials:

salicylonitrile

2-benzyloxy-3-bromo-benzonitrile

formaldehyd

2-hydroxybromobenzene

Downstream raw materials:

C₁₀H₈BrNO₂

3-bromo-2-methoxybenzonitrile

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