4-Chloro-1-isothiocyanato-2-methylbenzene

Base Information

• Chemical Name: 4-Chloro-1-isothiocyanato-2-methylbenzene
• CAS No.: 23165-53-9
• Molecular Formula: C8H6ClNS
• Molecular Weight: 183.661
• Hs Code.: 2930909090
• European Community (EC) Number: 245-472-0
• UNII: WV8FP23VBE
• DSSTox Substance ID: DTXSID60177747
• Nikkaji Number: J265.477F
• Mol file: 23165-53-9.mol

Synonyms:23165-53-9;4-Chloro-1-isothiocyanato-2-methylbenzene;4-Chloro-2-methylphenyl isothiocyanate;Benzene, 4-chloro-1-isothiocyanato-2-methyl-;3-Chloro-6-isothiocyanatotoluene;WV8FP23VBE;4-Chloro-2-methyl isothiocyanate;EINECS 245-472-0;4-Chloro-2-methylphenylisothiocyanate;2-methyl-4-chlorophenyl isothiocyanate;4-chloro-2-methyl-phenyl isothiocyanate;UNII-WV8FP23VBE;Benzene,4-chloro-1-isothiocyanato-2-methyl-;Chlorotrimethylsilane (TMCS);SCHEMBL1457266;DTXSID60177747;MFCD00041089;STL197579;4-Chloro-2-methylisothiocyanatobenzene;4-chloro-2-methylphenyl-isothiocyanate;AKOS003352783;4-PYRIDINEALDOXIMEO-ISOAMYLETHER;4-Chloro-1-isothiocyanato-2-methylbenzene #;FT-0618032;FT-0618035;4-chloranyl-1-isothiocyanato-2-methyl-benzene;A816606;J-802133;F0001-0808

Chemical Property of 4-Chloro-1-isothiocyanato-2-methylbenzene

Chemical Property:

• Vapor Pressure: 0.00855mmHg at 25°C
• Melting Point: 33-35 °C
• Refractive Index: 1.583
• Boiling Point: 275.4 °C at 760 mmHg
• Flash Point: 120.4 °C
• PSA: 44.45000
• Density: 1.18 g/cm³
• LogP: 3.38270
• Sensitive.: Moisture Sensitive
• XLogP3: 4.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 182.9909481
• Heavy Atom Count: 11
• Complexity: 177

Purity/Quality:

97% ^*data from raw suppliers

4-Chloro-2-methylisothiocyanate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.; R36/37/38:Irritating to eyes, respiratory system
• Hazard Codes: Xn:Harmful
• Statements: 23/24/25
• Safety Statements: 23-26-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=CC(=C1)Cl)N=C=S

Technology Process of 4-Chloro-1-isothiocyanato-2-methylbenzene

There total 5 articles about 4-Chloro-1-isothiocyanato-2-methylbenzene 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: 86.0%

(2-bromo-2,2-difluoro-acetyl)oxysodium + 4-chloro-2-methylbenzeneamine (95-69-2) → 4-chloro-2-methylphenyl isothiocyanate (23165-53-9)

Guidance literature:

With sulfur; potassium phosphate; copper(l) iodide; In acetonitrile; at 100 ℃; for 12h; Schlenk technique;

DOI:10.1039/c8cc09190k

Reference yield: 85.0%

2,2‐difluoro‐2‐(triphenylphosphonio)acetate + 4-chloro-2-methylbenzeneamine (95-69-2) → 4-chloro-2-methylphenyl isothiocyanate (23165-53-9)

Guidance literature:

With sulfur; In 1,2-dimethoxyethane; at 80 ℃; for 0.0833333h; Sealed tube; Inert atmosphere;

DOI:10.1002/anie.201710186

Reference yield:

thiophosgene (463-71-8) + 2-methyl-4-chloro-aniline-hydrochloride (3165-93-3) → 4-chloro-2-methylphenyl isothiocyanate (23165-53-9)

Guidance literature:

With sodium hydrogencarbonate; In chloroform; for 0.5h;

DOI:10.1016/S0960-894X(01)00102-0

upstream raw materials:

thiophosgene

4-chloro-2-methylbenzeneamine

2-methyl-4-chloro-aniline-hydrochloride

Downstream raw materials:

1-sec-butyl-1-methyl-3-(2-methyl-4-chlorophenyl)-thiourea

3-(4-Chloro-2-methyl-phenyl)-1-(2-cyano-ethyl)-1-methyl-thiourea

3-(4-Chloro-2-methyl-phenyl)-1-(1-ethyl-propyl)-1-methyl-thiourea

3-(4-Chloro-2-methyl-phenyl)-1-methyl-1-(2-methyl-allyl)-thiourea