3,4-Difluorophenyl isocyanate

Base Information

• Chemical Name: 3,4-Difluorophenyl isocyanate
• CAS No.: 42601-04-7
• Molecular Formula: C7H3F2NO
• Molecular Weight: 155.104
• Hs Code.: 2929109000
• European Community (EC) Number: 627-602-1
• DSSTox Substance ID: DTXSID80370455
• Mol file: 42601-04-7.mol

Synonyms:3,4-Difluorophenyl isocyanate;42601-04-7;1,2-difluoro-4-isocyanatobenzene;3,4-Difluorophenylisocyanate;Isocyanic Acid 3,4-Difluorophenyl Ester;MFCD00065711;3,4-Difluoro phenyl isocyanate;1,2-DIFLUORO-4-ISOCYANATO-BENZENE;3,4-difluoro-phenylisocyanate;SCHEMBL161540;3,4-difluoro-phenyl isocyanate;DTXSID80370455;YBWJVFMNWMLZEN-UHFFFAOYSA-N;1-isocyanato-3,4-difluoro benzene;BBL100554;GEO-01057;STL554348;3,4-Difluorophenyl isocyanate, 97%;AKOS000190891;AB02669;1,2-bis(fluoranyl)-4-isocyanato-benzene;PS-10295;D3696;FT-0639806;EN300-146936;A825958;W-200366

Chemical Property of 3,4-Difluorophenyl isocyanate

Chemical Property:

• Appearance/Colour: yellow liquid
• Vapor Pressure: 0.665mmHg at 25°C
• Refractive Index: n20/D 1.498(lit.)
• Boiling Point: 186.4 °C at 760 mmHg
• Flash Point: 58.9 °C
• PSA: 29.43000
• Density: 1.24 g/cm³
• LogP: 1.93210
• Storage Temp.: Refrigerator
• Sensitive.: Moisture Sensitive/Lachrymatory
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 155.01827004
• Heavy Atom Count: 11
• Complexity: 179

Purity/Quality:

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

3,4-Difluorophenyl isocyanate ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=C(C=C1N=C=O)F)F
• Uses: 3,4-Difluorophenyl isocyanate may be used in the preparation of (±)-trans-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(3,4-difluorophenyl)-2,5-dimethylpiperazine-1-carboxamide.

Technology Process of 3,4-Difluorophenyl isocyanate

There total 4 articles about 3,4-Difluorophenyl isocyanate 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:

bis(trichloromethyl) carbonate (32315-10-9) + 3,4-difluoroaniline (3863-11-4) → 3,4-difluorophenyl isocyanate (42601-04-7)

Guidance literature:

In dichloromethane; for 0.75h; Cooling with ice;

DOI:10.1016/j.ejmech.2015.08.045

Reference yield:

3,4-difluoroaniline (3863-11-4) → 3,4-difluorophenyl isocyanate (42601-04-7)

Guidance literature:

In phosgene; 1-Chloronaphthalene;

Reference yield:

phosgene (75-44-5) + 3,4-difluoroaniline (3863-11-4) → 3,4-difluorophenyl isocyanate (42601-04-7)

Guidance literature:

With sodium hydrogencarbonate; In dichloromethane; water; toluene; at 0 - 20 ℃;

DOI:10.1016/j.bmc.2009.09.051

upstream raw materials:

3,4-difluoroaniline

phosgene

bis(trichloromethyl) carbonate

Downstream raw materials:

1-(3,4-difluorophenyl)-3-(2-hydroxy-4-nitrophenyl)urea

ethyl 4-cyclohexyl-2-(3-(3,4-difluorophenyl)ureido)thiophene-3-carboxylate

(S)-methyl 2-(3-(4-(3-(3,4-difluorophenyl)ureido)phenyl)isoxazole-5-carboxamido)-3-methylbutanoate

C₄₇H₈₀F₂N₄O₁₃

Refernces

• 1、 Qin, Mingze,Yan, Shuang,Wang, Lei,Zhang, Haotian,Zhao, Yanfang,Wu, Shasha,Wu, Di,Gong, Ping. "Discovery of novel diaryl urea derivatives bearing a triazole moiety as potential antitumor agents". . p. 1 - 13. Retrieved 2016/03/22.
• 2、 Bakshi, Pancham,Jin, Chao,Broutin, Pierre,Berhane, Beniam,Reed, Jon,Mullan, Michael. "Structural optimization of a CXCR2-directed antagonist that indirectly inhibits γ-secretase and reduces Aβ". experimental part. p. 8102 - 8112. Retrieved 2010/03/24.