2-Chlorobenzoyl isothiocyanate

Base Information

• Chemical Name: 2-Chlorobenzoyl isothiocyanate
• CAS No.: 5067-90-3
• Molecular Formula: C8H4ClNOS
• Molecular Weight: 197.645
• Hs Code.: 2930909090
• European Community (EC) Number: 670-492-5
• DSSTox Substance ID: DTXSID70964908
• Mol file: 5067-90-3.mol

Synonyms:2-chlorobenzoyl isothiocyanate;5067-90-3;2-Chlorobenzoylisothiocyanate;Benzoyl isothiocyanate, chloro-;2-Chloro-benzoyl isothiocyanate;62721-90-8;o-Chlorobenzoyl isothiocyanate;SCHEMBL3048180;DTXSID70964908;MFCD00037829;AKOS005202642;2-chloro-1-benzenecarbonyl isothiocyanate;BP-12951;FT-0611920;A828246;METHYL3-AMINO-4-(PHENYLSULFONYL)THIOPHENE-2-CARBOXYLATE

Chemical Property of 2-Chlorobenzoyl isothiocyanate

Chemical Property:

• Vapor Pressure: 0.00117mmHg at 25°C
• Melting Point: 130 ºC
• Refractive Index: 1.606
• Boiling Point: 299.8 °C at 760 mmHg
• Flash Point: 135.1 °C
• PSA: 61.52000
• Density: 1.29 g/cm³
• LogP: 2.58300
• XLogP3: 3.8
• 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

2-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=C(C(=C1)C(=O)N=C=S)Cl

Technology Process of 2-Chlorobenzoyl isothiocyanate

There total 13 articles about 2-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) + o-chlorobenzoyl chloride (609-65-4) → 2-chlorobenzoyl isothiocyanate (5067-90-3)

Guidance literature:

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

DOI:10.1080/10426500500366434

Reference yield: 100.0%

o-chlorobenzoyl chloride (609-65-4) + ammonium thiocyanate → 2-chlorobenzoyl isothiocyanate (5067-90-3)

Guidance literature:

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

Reference yield: 82.0%

ammonium thiocyanate (1147550-11-5) + ortho-chlorobenzoic acid (118-91-2) → 2-chlorobenzoyl isothiocyanate (5067-90-3)

Guidance literature:

ortho-chlorobenzoic acid; With pyridine; 1,3,5-trichloro-2,4,6-triazine; In acetonitrile; at 20 ℃;

ammonium thiocyanate; In acetonitrile; at 20 ℃; for 0.5h;

DOI:10.2174/1570178615666180330155606

upstream raw materials:

potassium thioacyanate

o-chlorobenzoyl chloride

ammonium thiocyanate

ortho-chlorobenzoic acid

Downstream raw materials:

(chloro-2' benzoyl) amino-2-Δ²-thiazoline

4-(2-Chloro-phenyl)-6,7-dihydro-thiazolo[3,2-a][1,3,5]triazine-2-thione

2-Chloro-N-[(2,2-dimethyl-4,6-dioxo-[1,3]dioxan-5-ylidene)-methylsulfanyl-methyl]-benzamide

1-(2-Chloro-benzoyl)-3-(5-chloro-thiazolo[5,4-b]pyridin-2-yl)-thiourea

Refernces

• 1、 Saeed, Aamer,Khurshid, Asma,Bolte, Michael,Fantoni, Adolfo C.,Erben, Mauricio F.. "Intra- and intermolecular hydrogen bonding and conformation in 1-acyl thioureas: An experimental and theoretical approach on 1-(2-chlorobenzoyl)thiourea". . p. 59 - 66. Retrieved 2015.
• 2、 Mohamed, Ali M. M.,Ismail, Mahmoud F.,Madkour, Hassan M. F.,Aly, Aly Fahmy,Salem, Marwa S.. "Straightforward synthesis of 2-chloro-N-(5-(cyanomethyl)-1,3,4-thiadiazol-2-yl)benzamide as a precursor for synthesis of novel heterocyclic compounds with insecticidal activity". . p. 3424 - 3442. Retrieved 2020.
• 3、 Rakhshani, Sajjad,Rezvani, Ali Reza,Du?ek, Michal,Eigner, Václav. "Design and synthesis of novel thiourea metal complexes with controllable antibacterial properties". . . Retrieved 2018.
• 4、 Ghorbani, Saghi Shiroud,Montazeri, Naser,Zeydi, Masoud Mohammadi,Ghane, Masood. "Synthesis and Investigation of the Antibacterial Activity of New Tris-Thiourea Derivatives". . p. 60 - 64. Retrieved 2021/04/21.
• 5、 Ahmed, Atteeque,Ali, Omar M.,Ashraf, Zaman,Channar, Pervaiz Ali,El-Bahy, Zeinhom M.,Hassan, Mubashir,Khurshid, Asma,Raza, Hussain,Saeed, Aamer,Tehzeeb, Arfa,Ul-Hamid, Anwar. "Exploring amantadine derivatives as urease inhibitors: Molecular docking and structure–activity relationship (sar) studies". . . Retrieved 2021/12/09.