2-Methylbenzoyl isothiocyanate

Base Information

• Chemical Name: 2-Methylbenzoyl isothiocyanate
• CAS No.: 28115-85-7
• Molecular Formula: C9H7 N O S
• Molecular Weight: 177.227
• Hs Code.: 2930909090
• European Community (EC) Number: 671-308-6
• DSSTox Substance ID: DTXSID00182390
• Mol file: 28115-85-7.mol

Synonyms:2-Methylbenzoyl isothiocyanate;28115-85-7;2-methylbenzoylisothiocyanate;2-methyl-1-benzenecarbonyl isothiocyanate;SCHEMBL1135687;DTXSID00182390;MFCD00060377;AKOS005202601;FS-4483;BP-10131;FT-0638758;A819325;J-016973

Chemical Property of 2-Methylbenzoyl isothiocyanate

Chemical Property:

• Vapor Pressure: 0.00343mmHg at 25°C
• Boiling Point: 282.1°Cat760mmHg
• Flash Point: 124.4°C
• PSA: 61.52000
• Density: 1.11g/cm³
• LogP: 2.23800
• XLogP3: 4.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 177.02483502
• Heavy Atom Count: 12
• Complexity: 221

Purity/Quality:

98%min ^*data from raw suppliers

2-Methylbenzoyl isothiocyanate 98% ^*data from reagent suppliers

Safty Information:

• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=CC=C1C(=O)N=C=S

Technology Process of 2-Methylbenzoyl isothiocyanate

There total 6 articles about 2-Methylbenzoyl 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: 90.0%

ortho-methylbenzoic acid (118-90-1) + phosphoryl-isothiocyanate (1858-25-9) → 2-methylbenzoyl isothiocyanate (28115-85-7)

Guidance literature:

In benzene; at 70 ℃; for 7h;

Reference yield:

potassium thioacyanate (333-20-0) + ortho-toluoyl chloride (933-88-0) → 2-methylbenzoyl isothiocyanate (28115-85-7)

Guidance literature:

In acetonitrile; at 50 ℃; for 1h;

DOI:10.1021/jm0506423

Reference yield:

ortho-methylbenzoic acid (118-90-1) → 2-methylbenzoyl isothiocyanate (28115-85-7)

Guidance literature:

ortho-methylbenzoic acid; With thionyl chloride; for 2h; Heating;

With potassium thioacyanate; In acetone; Further stages.;

DOI:10.1007/s00044-007-9017-8

upstream raw materials:

ortho-methylbenzoic acid

phosphoryl-isothiocyanate

potassium thioacyanate

ortho-toluoyl chloride

Downstream raw materials:

N-(4-benzoyl-[1,2,3]thiadiazol-5-yl)-2-methyl-benzamide

C₁₅H₁₃ClN₂OS

C₁₅H₁₃ClN₂OS

C₁₆H₁₆N₂OS

Refernces

• 1、 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.
• 2、 Asghar, Faiza,Fatima, Saira,Rana, Sadaf,Badshah, Amin,Butler, Ian S.,Tahir, Muhammad Nawaz. "Synthesis, spectroscopic investigation, and DFT study of: N, N ′-disubstituted ferrocene-based thiourea complexes as potent anticancer agents". . p. 1868 - 1878. Retrieved 2018/02/17.