3-Chloro-5-fluoroaniline

Base Information

• Chemical Name: 3-Chloro-5-fluoroaniline
• CAS No.: 4863-91-6
• Molecular Formula: C6H5ClFN
• Molecular Weight: 145.564
• Hs Code.: 2921420090
• European Community (EC) Number: 640-296-4
• DSSTox Substance ID: DTXSID50370528
• Wikidata: Q72450419
• Mol file: 4863-91-6.mol

Synonyms:3-Chloro-5-fluoroaniline;4863-91-6;MFCD03407962;SCHEMBL111067;3-chloro-5-fluoro-phenylamine;DTXSID50370528;LPIFAHAICWJMRR-UHFFFAOYSA-N;CL8421;3-Chloro-5-fluoroaniline, AldrichCPR;AKOS005064045;AC-9652;CS-W016358;PS-8960;SY012754;AM20040550;C3052;FT-0635465;A19644;EN300-103833;W-202856;F0001-1274;Z1203579155

Chemical Property of 3-Chloro-5-fluoroaniline

Chemical Property:

• Appearance/Colour: Clear orange liquid
• Vapor Pressure: 0.0761mmHg at 25°C
• Refractive Index: 1.561-1.563
• Boiling Point: 227.8 °C at 760 mmHg
• PKA: 2.52±0.10(Predicted)
• Flash Point: 91.6 °C
• PSA: 26.02000
• Density: 1.349 g/cm³
• LogP: 2.64250
• Storage Temp.: Keep in dark place,Inert atmosphere,Room temperature
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 145.0094550
• Heavy Atom Count: 9
• Complexity: 99.1

Purity/Quality:

98% ^*data from raw suppliers

3-Chloro-5-fluoroaniline ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn, T
• Hazard Codes: Xn,T
• Statements: 36/37/38-20/21/22-23/24/25-22
• Safety Statements: 36/37/39-26-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C=C(C=C1F)Cl)N

Technology Process of 3-Chloro-5-fluoroaniline

There total 3 articles about 3-Chloro-5-fluoroaniline 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: 52.0%

1-bromo-3-chloro-5-fluorobenzene (33863-76-2) → 3-chloro-5-fluoroaniline (4863-91-6)

Guidance literature:

With dicyclohexyl(2',4',6'-triisopropyl-5-methoxy-3,4,6-trimethyl-[1,1'-biphenyl]-2-yl)phosphine; C₅₀H₇₀NO₄PPdS; C₅₀H₇₀NO₄PPdS; dicyclohexyl(2',4',6'-triisopropyl-4-methoxy-3,5,6-trimethyl-[1,1'-biphenyl]-2-yl)phosphine; ammonia; sodium t-butanolate; In 1,4-dioxane; at 100 ℃; for 24h; Inert atmosphere;

DOI:10.1021/ol401612c

Reference yield:

1-chloro-3-fluoro-5-nitro-benzene (4815-64-9) → 3-chloro-5-fluoroaniline (4863-91-6)

Guidance literature:

With iron; ammonium chloride;

Reference yield:

3-chlorofluorobenzene (625-98-9) → 3-chloro-5-fluoroaniline (4863-91-6)

Guidance literature:

Multi-step reaction with 2 steps

2: Fe, aq. NH₄Cl

With iron; ammonium chloride;

upstream raw materials:

1-chloro-3-fluoro-5-nitro-benzene

3-chlorofluorobenzene

1-bromo-3-chloro-5-fluorobenzene

Downstream raw materials:

N-(3-chloro-5-fluorophenyl)-N'-t-pentylthiourea

2-Chloro-6-fluoro-4-(1H-pyrazol-5-yl)benzonitrile

2-Chloro-6-fluoro-4-(1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazol-5-yl)benzonitrile

2-Chloro-6-fluoro-4-iodobenzonitrile

Refernces