3-Chlorobenzoyl isothiocyanate

Base Information

• Chemical Name: 3-Chlorobenzoyl isothiocyanate
• CAS No.: 66090-36-6
• Molecular Formula: C8H4ClNOS
• Molecular Weight: 197.645
• Hs Code.: 2930909090
• European Community (EC) Number: 670-493-0
• DSSTox Substance ID: DTXSID10373878
• Nikkaji Number: J1.835.725I
• Mol file: 66090-36-6.mol

Synonyms:3-chlorobenzoyl isothiocyanate;66090-36-6;3-Chlorobenzoyl isothiocyanate,;(3-chlorophenyl)-isothiocyanatomethanone;Benzoylisothiocyanate,3-chloro-;SCHEMBL3054202;(3-Chlorobenzoyl) isothiocyanate;DTXSID10373878;MFCD00041103;AKOS009076008;3-chloro-1-benzenecarbonyl isothiocyanate;FT-0641046;A835331

Chemical Property of 3-Chlorobenzoyl isothiocyanate

Chemical Property:

• Vapor Pressure: 0.00103mmHg at 25°C
• Melting Point: 140 ºC
• Refractive Index: 1.606
• Boiling Point: 301.8 °C at 760 mmHg
• Flash Point: 136.3 °C
• PSA: 61.52000
• Density: 1.29 g/cm³
• LogP: 2.58300
• XLogP3: 4.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 196.9702126
• Heavy Atom Count: 12
• Complexity: 225

Purity/Quality:

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

3-Chlorobenzoylisothiocyanate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi, C
• Hazard Codes: Xi,C
• Statements: 20/21/22-34
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)Cl)C(=O)N=C=S

Technology Process of 3-Chlorobenzoyl isothiocyanate

There total 8 articles about 3-Chlorobenzoyl 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: 100.0%

ammonium thiocyanate (1147550-11-5) + m-Chlorobenzoyl chloride (618-46-2) → 3-chlorobenzoyl isothiocyanate (66090-36-6)

Guidance literature:

With PEG-400; In ethyl acetate; at 20 ℃;

DOI:10.1080/10426500500366434

Reference yield: 100.0%

m-Chlorobenzoyl chloride (618-46-2) + ammonium thiocyanate → 3-chlorobenzoyl isothiocyanate (66090-36-6)

Guidance literature:

With PEG-400; In ethyl acetate; at 20 ℃;

Reference yield: 91.0%

ammonium thiocyanate (1147550-11-5) + C13H19ClO2Si (345647-21-4) → 3-chlorobenzoyl isothiocyanate (66090-36-6)

Guidance literature:

ammonium thiocyanate; With bromine; triphenylphosphine; In acetonitrile; at 20 ℃;

C₁₃H₁₉ClO₂Si; In acetonitrile; at 20 ℃;

DOI:10.1081/SCC-120014983

upstream raw materials:

ammonium thiocyanate

C₁₃H₁₉ClO₂Si

m-Chlorobenzoyl chloride

potassium thioacyanate

Downstream raw materials:

C₂₂H₁₈Cl₂N₈O₄S₅

1-(m-chlorobenzoyl)-3-phenylthiourea

C₂₀H₁₅ClN₄O₂S₂

N-(benzo[d]thiazol-2-yl)-3-chlorobenzamide

Refernces

• 1、 Suigo, Lorenzo,Chojnacki, Michaelle,Zanotto, Carlo,Sebastián-Pérez, Victor,Morghen, Carlo De Giuli,Casiraghi, Andrea,Dunman, Paul M.,Valoti, Ermanno,Straniero, Valentina. "Staphylococcus aureus rnpa inhibitors: Computational-guided design, synthesis and initial biological evaluation". . . Retrieved 2021/05/04.
• 2、 Abreu, Lethícia O.,Bispo, Marcelle L. F.,Brito, Tiago O.,Gomes, Karen M.,Louren?o, Maria C. S.,Macedo, Fernando,Pereira, Patricia M. L.,Tisher, Cesar A.,Yamada-Ogatta, Sueli F.,de Fátima, ?ngelo. "Benzoylthioureas: Design, synthesis and antimycobacterial evaluation". . p. 93 - 103. Retrieved 2020/02/04.