4-(1H-Pyrazol-1-yl)phenyl isothiocyanate

Base Information

• Chemical Name: 4-(1H-Pyrazol-1-yl)phenyl isothiocyanate
• CAS No.: 352018-96-3
• Molecular Formula: C10H7 N3 S
• Molecular Weight: 201.252
• Hs Code.: 2933199090
• DSSTox Substance ID: DTXSID20380114
• Nikkaji Number: J2.707.471E
• Mol file: 352018-96-3.mol

Synonyms:352018-96-3;4-(1H-Pyrazol-1-yl)phenyl isothiocyanate;1-(4-isothiocyanatophenyl)pyrazole;4-(1H-pyrazol-1-yl)phenylisothiocyanate;1-(4-isothiocyanatophenyl)-1H-pyrazole;SCHEMBL222013;DTXSID20380114;MFCD02681939;BP-10998;MS-22171;4-(1H-Pyrazole-1-yl)phenyl isothiocyanate;FT-0616480;A822645;J-513223

Chemical Property of 4-(1H-Pyrazol-1-yl)phenyl isothiocyanate

Chemical Property:

• Vapor Pressure: 0.000154mmHg at 25°C
• Melting Point: 97-98oC
• Boiling Point: 342oC at 760 mmHg
• PKA: -0.30±0.10(Predicted)
• Flash Point: 160.6oC
• PSA: 62.27000
• Density: 1.21g/cm3
• LogP: 2.60660
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 201.03606841
• Heavy Atom Count: 14
• Complexity: 230

Purity/Quality:

99%, ^*data from raw suppliers

4-(1H-Pyrazol-1-yl)phenylIsothiocyanate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn:Harmful
• Statements: R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.; R36/37/38:Irritating to eyes, respiratory system
• Safety Statements: S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S36/37/39:Wear suitabl

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CN(N=C1)C2=CC=C(C=C2)N=C=S

Technology Process of 4-(1H-Pyrazol-1-yl)phenyl isothiocyanate

There total 3 articles about 4-(1H-Pyrazol-1-yl)phenyl 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: 84.0%

carbon disulfide (75-15-0,12122-00-8) + 4-(1H-pyrazol-1-yl)aniline (17635-45-9) → 4-(1H-pyrazol-1-yl)phenyl isothiocyanate (352018-96-3)

Guidance literature:

carbon disulfide; 4-(1H-pyrazol-1-yl)aniline; In acetone; at 20 ℃;

With iron(II) sulfate; triethylamine; In acetone; chemoselective reaction;

DOI:10.1080/00397910802448481

Reference yield:

thiophosgene (463-71-8) + 4-(1H-pyrazol-1-yl)aniline (17635-45-9) → 4-(1H-pyrazol-1-yl)phenyl isothiocyanate (352018-96-3)

Guidance literature:

With potassium carbonate; In chloroform; at 20 ℃; for 2h;

DOI:10.1016/j.bmcl.2006.09.067

Reference yield:

→ 4-(1H-pyrazol-1-yl)phenyl isothiocyanate (352018-96-3)

Guidance literature:

upstream raw materials:

thiophosgene

4-(1H-pyrazol-1-yl)aniline

carbon disulfide

Downstream raw materials:

N-ethyl-N'-[4-(1H-pyrazol-1-yl)phenyl]thiourea

N-(2-hydroxyethyl)-N'-[4-(1H-pyrazol-1-yl)phenyl]thiourea

C₄₇H₇₃N₅O₁₃

C₅₀H₈₄N₆O₁₂S

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