3,4-Difluorophenylacetonitrile

Base Information

• Chemical Name: 3,4-Difluorophenylacetonitrile
• CAS No.: 658-99-1
• Molecular Formula: C8H5F2N
• Molecular Weight: 153.131
• Hs Code.: 29269090
• European Community (EC) Number: 211-528-8
• DSSTox Substance ID: DTXSID10215986
• Nikkaji Number: J205.955J
• Wikidata: Q72463689
• Mol file: 658-99-1.mol

Synonyms:3,4-Difluorophenylacetonitrile;658-99-1;2-(3,4-difluorophenyl)acetonitrile;3,4-Difluorobenzyl cyanide;(3,4-Difluorophenyl)acetonitrile;Benzeneacetonitrile, 3,4-difluoro-;EINECS 211-528-8;MFCD00009974;SCHEMBL435376;3,4-difluorophenyl acetonitrile;DTXSID10215986;(3,4-difluoro-phenyl)-acetonitrile;3,4-Difluorophenylacetonitrile, 98%;AKOS005207087;2-(3,4-difluoro-phenyl)-acetonitrile;AC-9789;AM82825;CS-W008405;PS-8907;SY016893;FT-0614286;EN300-76118;A24138;J-511156;Z1187714535

Chemical Property of 3,4-Difluorophenylacetonitrile

Chemical Property:

• Appearance/Colour: Clear light yellow or bluish liquid
• Vapor Pressure: 0.102mmHg at 25°C
• Refractive Index: n20/D 1.4844(lit.)
• Boiling Point: 222.4 °C at 760 mmHg
• Flash Point: 88.3 °C
• PSA: 23.79000
• Density: 1.234 g/cm³
• LogP: 2.03088
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 153.03900549
• Heavy Atom Count: 11
• Complexity: 172

Purity/Quality:

98%,99%, ^*data from raw suppliers

3,4-Difluorophenylacetonitrile ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1CC#N)F)F
• Uses: 3,4-Difluorophenylacetonitrile may be used in chemical synthesis.

Technology Process of 3,4-Difluorophenylacetonitrile

There total 2 articles about 3,4-Difluorophenylacetonitrile 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:

ortho-difluorobenzene (367-11-3) → (3,4-difluorophenyl)acetonitrile (658-99-1)

Guidance literature:

Multi-step reaction with 2 steps

1: H₂SO₄, AcOH, Ac₂O

2: methanol

With sulfuric acid; acetic anhydride; acetic acid; In methanol;

DOI:10.1021/jo01351a050

Reference yield:

potassium cyanide (151-50-8) + 4-(chloromethyl)-1,2-difluorobenzene (698-80-6) → (3,4-difluorophenyl)acetonitrile (658-99-1)

Guidance literature:

In methanol;

DOI:10.1021/jo01351a050

Reference yield: 95.0%

(3,4-difluorophenyl)acetonitrile (658-99-1) + 2-azidobenzaldehyde (16714-25-3) → 3-(3,4-Difluoro-phenyl)-[1,2,3]triazolo[1,5-a]quinazoline

Guidance literature:

With sodium ethanolate; In dichloromethane; at 0 ℃; for 0.5h;

DOI:10.1055/s-1997-1416

upstream raw materials:

potassium cyanide

4-(chloromethyl)-1,2-difluorobenzene

ortho-difluorobenzene

Downstream raw materials:

(RS)-(3,4-difluoro-phenyl)-pyridin-2-yl-acetonitrile

ethyl 2-(3,4-difluorophenyl)acetate

(3,4-difluorophenyl)acetic acid

3-Hydroxy-2-<3.4-difluor-phenyl>-crotonsaeure-nitril