3,5-Difluorophenyl isothiocyanate

Base Information

• Chemical Name: 3,5-Difluorophenyl isothiocyanate
• CAS No.: 302912-39-6
• Molecular Formula: C7H3F2NS
• Molecular Weight: 171.17
• Hs Code.: 2930909090
• European Community (EC) Number: 623-621-4
• DSSTox Substance ID: DTXSID60374279
• Mol file: 302912-39-6.mol

Synonyms:302912-39-6;3,5-Difluorophenyl isothiocyanate;1,3-difluoro-5-isothiocyanatobenzene;3,5-difluorophenylisothiocyanate;Benzene, 1,3-difluoro-5-isothiocyanato-;1,3-Difluoro-5-isothiocyanato-benzene;3,5-DIFLUOROPHENYLIOSTHIOCYANATE;SCHEMBL2824472;DTXSID60374279;DXELGKWEMRVTGD-UHFFFAOYSA-N;CL8870;MFCD02093786;AKOS000212193;AS-46129;A820300

Chemical Property of 3,5-Difluorophenyl isothiocyanate

Chemical Property:

• Vapor Pressure: 0.125mmHg at 25°C
• Refractive Index: n20/D 1.593(lit.)
• Boiling Point: 226.1 °C at 760 mmHg
• Flash Point: 90.5 °C
• PSA: 44.45000
• Density: 1.26 g/cm³
• LogP: 2.69910
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 170.99542660
• Heavy Atom Count: 11
• Complexity: 169

Purity/Quality:

97% ^*data from raw suppliers

3,5-Difluorophenylisothiocyanate 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C
• Hazard Codes: C
• Statements: 34-42
• Safety Statements: 26-27-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C=C(C=C1F)F)N=C=S

Technology Process of 3,5-Difluorophenyl isothiocyanate

There total 2 articles about 3,5-Difluorophenyl isothiocyanate 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:

thiophosgene (463-71-8) + 3,5-difluoroaniline (372-39-4) → 1,3-difluoro-5-isothiocyanatobenzene (302912-39-6)

Guidance literature:

In chloroform; at 20 ℃; for 2h;

DOI:10.1016/j.bmcl.2006.10.002

Reference yield:

carbon disulfide (75-15-0,12122-00-8) + 3,5-difluoroaniline (372-39-4) → 1,3-difluoro-5-isothiocyanatobenzene (302912-39-6)

Guidance literature:

carbon disulfide; 3,5-difluoroaniline; With 1,4-diaza-bicyclo[2.2.2]octane; at 20 ℃; for 12h;

With bis(trichloromethyl) carbonate; for 2h; Reflux;

DOI:10.1016/j.bmc.2009.02.051

Reference yield: 97.0%

1,3-difluoro-5-isothiocyanatobenzene (302912-39-6) + tert-butyl 2,4-dioxopiperidine-1-carboxylate (845267-78-9) → tert-butyl 5-[(3,5-difluorophenyl)carbamothioyl]-4-hydroxy-6-oxo-3,6-dihydropyridine-1(2H)-carboxylate

Guidance literature:

With 1,8-diazabicyclo[5.4.0]undec-7-ene; In acetonitrile; at 0 ℃; for 16h; Sonication;

upstream raw materials:

thiophosgene

3,5-difluoroaniline

carbon disulfide

Downstream raw materials:

2-cyano-2-(3,5-difluoro-phenylthiocarbamoyl)-acetamide

(Z)-1-(4-bromophenyl)-5-{[(3,5-difluorophenyl)amino](mercapto)methylidene}pyrimidine-2,4,6(1H,3H,5H)-trione

C₁₄H₁₂F₂N₂OS

2-[2-({({[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethoxy][(3,5-difluorophenyl)imino]methyl}dithio)[(3,5-difluorophenyl)imino]methyl}oxy)ethyl]-1,3-dioxoisoindoline

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