3-Bromo-4-fluorobenzonitrile

Base Information

• Chemical Name: 3-Bromo-4-fluorobenzonitrile
• CAS No.: 79630-23-2
• Molecular Formula: C7H3BrFN
• Molecular Weight: 200.01
• Hs Code.: 29269090
• European Community (EC) Number: 279-200-7
• DSSTox Substance ID: DTXSID00229815
• Nikkaji Number: J320.123F
• Wikidata: Q72455881
• Mol file: 79630-23-2.mol

Synonyms:3-Bromo-4-fluorobenzonitrile;79630-23-2;Benzonitrile, 3-bromo-4-fluoro-;4-FLUORO-3-BROMOBENZONITRILE;EINECS 279-200-7;3-bromo-4-fluoro-benzonitrile;MFCD00055432;3-Bromo-4-flurobenzonitrile;3-bromo,4-fluorobenzonitrile;SCHEMBL283614;JKCYKISVUIVZCS-UHFFFAOYSA-;DTXSID00229815;4-Cyano-1-fluoro-2-bromobenzene;3-Bromo-4-fluorobenzonitrile, 97%;BBL100266;STL553832;AKOS005255011;Benzonitrile, 3-?bromo-?4-?fluoro-;AC-2775;PS-8222;A9921;AM20060068;B1965;CS-0007567;FT-0615155;EN300-120876;J-511926;Z57900354

Chemical Property of 3-Bromo-4-fluorobenzonitrile

Chemical Property:

• Appearance/Colour: white crystalline low melting solid
• Vapor Pressure: 16.5mmHg at 25°C
• Melting Point: 54-58 °F(lit.)
• Refractive Index: 1.5320 (estimate)
• Boiling Point: 229.1 °C at 760 mmHg
• Flash Point: 92.3 °C
• PSA: 23.79000
• Density: 1.69 g/cm³
• LogP: 2.45988
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: soluble in Methanol
• Water Solubility.: insoluble
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 198.94329
• Heavy Atom Count: 10
• Complexity: 162

Purity/Quality:

98% ^*data from raw suppliers

3-Bromo-4-Fluorobenzonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn,T,Xi
• Hazard Codes: Xn,T,Xi
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36-36/37/39-22

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-Bromo-4-fluorobenzonitrile

There total 2 articles about 3-Bromo-4-fluorobenzonitrile 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: 97.5%

3-bromo-4-fluorobenzaldehyde (77771-02-9) → 3-bromo-4-fluorobenzonitrile (79630-23-2)

Guidance literature:

With ammonium hydroxide; iodine; In tetrahydrofuran; at 5 - 20 ℃; Solvent; Reagent/catalyst;

Reference yield:

methyl 3-bromo-4-fluorobenzamide (455-85-6) → 3-bromo-4-fluorobenzonitrile (79630-23-2)

Guidance literature:

With thionyl chloride;

Reference yield: 94.0%

5-chloro-6-cyclopropylpyridin-3-ol (1355067-18-3) + 3-bromo-4-fluorobenzonitrile (79630-23-2) → 3-bromo-4-(5-chloro-6-cyclopropylpyridin-3-yloxy)benzonitrile (1355657-13-4)

Guidance literature:

With potassium carbonate; In dimethyl sulfoxide; at 50 ℃; for 5h;

upstream raw materials:

methyl 3-bromo-4-fluorobenzamide

3-bromo-4-fluorobenzaldehyde

Downstream raw materials:

3-bromo-4-cyclopropylaminobenzonitrile

((3-bromo-4-fluorophenyl)(4-methoxy-3-methylphenyl)methyl)amine

Refernces

• 1、 -. "Preparation of 3-bromo-4-fluorobenzaldehyde and its acetals". . . Retrieved 2008/06/13.