3,4-Difluoroaniline

Base Information

• Chemical Name: 3,4-Difluoroaniline
• CAS No.: 3863-11-4
• Molecular Formula: C6H5F2N
• Molecular Weight: 129.109
• Hs Code.: 2921.42 Oral ratLD50: 820 mg/kg
• European Community (EC) Number: 223-381-7
• NSC Number: 10296
• UNII: N4MC3Z4TRF
• DSSTox Substance ID: DTXSID80191945
• Nikkaji Number: J79.867C
• Wikidata: Q72462341
• ChEMBL ID: CHEMBL4643049
• Mol file: 3863-11-4.mol

Synonyms:3,4-difluoroaniline

Chemical Property of 3,4-Difluoroaniline

Chemical Property:

• Appearance/Colour: clear yellow to straw liquid after melting
• Vapor Pressure: 18.1mmHg at 25°C
• Melting Point: 22 °C
• Refractive Index: n20/D 1.513(lit.)
• Boiling Point: 205 °C at 760 mmHg
• PKA: 3?+-.0.10(Predicted)
• Flash Point: 85 °C
• PSA: 26.02000
• Density: 1.289 g/cm³
• LogP: 2.12820
• Storage Temp.: Keep in dark place,Inert atmosphere,Room temperature
• Water Solubility.: SLIGHTLY SOLUBLE
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 129.03900549
• Heavy Atom Count: 9
• Complexity: 97.1

Purity/Quality:

99% ^*data from raw suppliers

3,4-Difluoroaniline ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1N)F)F
• Uses: 3,4-Difluoroaniline was used in the synthesis of (3,4-disfluoro)phenylquione.

Technology Process of 3,4-Difluoroaniline

There total 15 articles about 3,4-Difluoroaniline 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%

1-tert-butyl-N-(3,4-difluorophenyl)-1,1-dimethylsilanamine (1321455-41-7) → 3,4-difluoroaniline (3863-11-4)

Guidance literature:

With silica gel; In ethanol; water; at 20 ℃; for 2h;

DOI:10.1039/c1gc15574a

Reference yield: 95.0%

3,4-difluoronitrobenzene (369-34-6) → 3,4-difluoroaniline (3863-11-4)

Guidance literature:

With sodium tetrahydroborate; water; at 0 - 20 ℃; for 4h;

DOI:10.1039/d0nj04542j

Reference yield: 86.0%

3,4-difluoronitrobenzene (369-34-6) + iron (7439-89-6) → 3,4-difluoroaniline (3863-11-4)

Guidance literature:

With hydrogenchloride; In methanol;

upstream raw materials:

3,4-difluoronitrobenzene

(3,4-difluoro-phenyl)-amide

4-fluoroaniline

aniline

Downstream raw materials:

1-(3,4-difluoro-phenyl)-2,5-dimethyl-pyrrole

(2E)-N-(3,4-difluorophenyl)-2-hydroxyiminoacetamide

3,4-difluorophenol

(3,4-difluorophenyl)carbamic acid ethyl ester

Refernces

• 1、 Gevorgyan, Ashot,Mkrtchyan, Satenik,Grigoryan, Tatevik,Iaroshenko, Viktor O.. "Application of Silicon-Initiated Water Splitting for the Reduction of Organic Substrates". . p. 375 - 382. Retrieved 2018/06/04.
• 2、 Venepally, Vijayendar,Prasad,Poornachandra,Kumar, C. Ganesh,Jala, Ram Chandra Reddy. "Synthesis of novel ethyl 1-ethyl-6-fluoro-7-(fatty amido)-1,4-dihydro-4-oxoquinoline-3-carboxylate derivatives and their biological evaluation". supporting information. p. 613 - 617. Retrieved 2016/01/09.