3,4-Difluorobenzonitrile

Base Information

• Chemical Name: 3,4-Difluorobenzonitrile
• CAS No.: 64248-62-0
• Molecular Formula: C7H3F2N
• Molecular Weight: 139.104
• Hs Code.: 29269090
• European Community (EC) Number: 264-751-8
• DSSTox Substance ID: DTXSID00214463
• Nikkaji Number: J310.085E
• Wikidata: Q72462549
• Mol file: 64248-62-0.mol

Synonyms:3,4-Difluorobenzonitrile;64248-62-0;Benzonitrile, 3,4-difluoro-;4-Cyano-1,2-difluorobenzene;MFCD00011666;EINECS 264-751-8;3,4-Difluoro benzonitrile;3,4 difluorobenzonitrile;3,4-difluoro-benzonitrile;4-fluoro-3-fluorobenzonitrile;SCHEMBL229147;3,4-Difluorobenzonitrile, 98%;BTBFCBQZFMQBNT-UHFFFAOYSA-;DTXSID00214463;CK2139;STL169026;AKOS005254280;AC-4061;CS-W020712;PS-9075;AM20040945;FT-0614280;FT-0656716;EN300-43934;(2-(4-Fluorophenyl)ethene-1,1-diyl)dibenzene;A20946;W-104855;2-Indolinone, 3-(6-amino-5,7-dichloro-3-oxobenzo[b]thien-2(3H)-ylidene)-5,7-dichloro-;2H-Indol-2-one, 3-(6-amino-5,7-dichloro-3-oxobenzo[b]thien-2(3H)-ylidene)-5,7-dichloro-1,3-dihydro-

Chemical Property of 3,4-Difluorobenzonitrile

Chemical Property:

• Appearance/Colour: white to light yellow crystal powder
• Vapor Pressure: 0.574mmHg at 25°C
• Melting Point: 52-54 °C(lit.)
• Refractive Index: 1.486
• Boiling Point: 189.3 °C at 760 mmHg
• Flash Point: 69.444 °C
• PSA: 23.79000
• Density: 1.26 g/cm³
• LogP: 1.83648
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: soluble in Methanol
• XLogP3: 2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 139.02335542
• Heavy Atom Count: 10
• Complexity: 160

Purity/Quality:

≥98% ^*data from raw suppliers

3,4-Difluorobenzonitrile ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=C(C=C1C#N)F)F
• Uses: 3,4-Difluorobenzonitrile has been used in the preparation of:fluorophenoxy herbicidesfluorine substituted benzyl amides

Technology Process of 3,4-Difluorobenzonitrile

There total 31 articles about 3,4-Difluorobenzonitrile 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: 99.0%

(3,4-difluoro-phenyl)-amide (85118-04-3) → 3,4-Difluorobenzonitrile (64248-62-0)

Guidance literature:

With thionyl chloride; N,N-dimethyl-formamide; In 1,2-dichloro-ethane; at 50 ℃; for 5h; Solvent; Large scale;

Reference yield: 98.8%

4-chloro-3-fluorobenzonitrile (110888-15-8) + 2-chloro-3-fluorobenzotrifluoride (1099597-97-3) → 1,2-difluoro-3-(trifluoromethyl)benzene (64248-59-5) + 3,4-Difluorobenzonitrile (64248-62-0)

Guidance literature:

With potassium fluoride; 18-crown-6 ether; In water; toluene; at 230 - 250 ℃; for 7h; Overall yield = 94 %; Inert atmosphere;

Reference yield: 94.0%

3,4-Difluorobenzoic acid (455-86-7) → 3,4-Difluorobenzonitrile (64248-62-0)

Guidance literature:

With hexanedinitrile; at 250 ℃;

DOI:10.1016/S0022-1139(00)85002-2

upstream raw materials:

4-chloro-3-nitrobenzonitrile

3,4-Difluorobenzoic acid

3,4-dichloro-benzonitrile

(3,4-difluoro-phenyl)-amide

Downstream raw materials:

3-fluoro-4-methoxybenzonitrile

3-fluoro-4-(thiomorpholin-4-yl)benzonitrile

4-(4-benzylpiperidin-1-yl)-3-fluorobenzonitrile

C₁₃H₁₅FN₂

Refernces

• 1、 Chen, Qingqing,Han, Hongwei,Lin, Hongyan,Ma, Xiaopeng,Qi, Jinliang,Wang, Xiaoming,Yang, Yonghua,Zhou, Ziling. "One pot synthesis of aryl nitriles from aromatic aldehydes in a water environment". . p. 24232 - 24237. Retrieved 2021/07/29.
• 2、 -. "A kind of boron-containing compounds and their use in catalytic fluorination reaction (by machine translation)". Paragraph 0030-0033; 0046-0049. . Retrieved 2019/05/28.