5-Chloro-2-methylphenyl isothiocyanate

Base Information

• Chemical Name: 5-Chloro-2-methylphenyl isothiocyanate
• CAS No.: 19241-36-2
• Molecular Formula: C8H6ClNS
• Molecular Weight: 183.661
• Hs Code.: 29291090
• European Community (EC) Number: 624-883-2
• NSC Number: 134677
• UNII: FJ2Z26D9ZS
• DSSTox Substance ID: DTXSID00172832
• Nikkaji Number: J41.493J
• Mol file: 19241-36-2.mol

Synonyms:19241-36-2;5-Chloro-2-methylphenyl isothiocyanate;4-chloro-2-isothiocyanato-1-methylbenzene;Benzene, 4-chloro-2-isothiocyanato-1-methyl-;ISOTHIOCYANIC ACID, 5-CHLORO-o-TOLYL ESTER;5-Chloro-o-tolyl isothiocyanate;NSC 134677;BRN 2717659;FJ2Z26D9ZS;5-Chloro-2-methylphenylisothiocyanate;NSC-134677;3-12-00-01913 (Beilstein Handbook Reference);NSC134677;Benzene,4-chloro-2-isothiocyanato-1-methyl-;UNII-FJ2Z26D9ZS;SCHEMBL1021320;DTXSID00172832;MFCD00046801;5-chloro-2-methylphenyl-isothiocyanate;AKOS003276009;2-Methyl-5-chlorophenyl isothiocyanate;5 -chloro-2-methylphenyl-isothiocyanate;5-chloro-2-methyl-phenyl isothiocyanate;AS-66440;LS-86406;CS-0147092;FT-0615443;FT-0620273;4-chloranyl-2-isothiocyanato-1-methyl-benzene;5-Chloro-2-methylphenyl isothiocyanate, 98%;E81896;A813573;J-802151

Chemical Property of 5-Chloro-2-methylphenyl isothiocyanate

Chemical Property:

• Appearance/Colour: Yellow Liquid
• Vapor Pressure: 0.0031mmHg at 25°C
• Refractive Index: n20/D 1.646(lit.)
• Boiling Point: 293 °C at 760 mmHg
• Flash Point: 131 °C
• PSA: 44.45000
• Density: 1.18 g/cm³
• LogP: 3.38270
• Sensitive.: Moisture Sensitive
• XLogP3: 4.3
• 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:

99% ^*data from raw suppliers

5-Chloro-2-methylphenylIsothiocyanate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C
• Hazard Codes: C
• Statements: 34
• Safety Statements: 26-27-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 5-Chloro-2-methylphenyl isothiocyanate

There total 3 articles about 5-Chloro-2-methylphenyl 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: 60.0%

carbon disulfide (75-15-0,12122-00-8) + 5-chloro-2-methyl-benzenamine (95-79-4) → 5-chloro-2-methylphenylisothiocyanate (19241-36-2)

Guidance literature:

With sodium hydroxide; In acetonitrile; at 20 ℃; for 9h; Green chemistry;

DOI:10.1080/10426507.2021.1927031

Reference yield:

thiophosgene (463-71-8) + 5-chloro-2-methyl-benzenamine (95-79-4) → 5-chloro-2-methylphenylisothiocyanate (19241-36-2)

Guidance literature:

With chloroform; water;

DOI:10.1039/jr9310003285

Reference yield:

→ 5-chloro-2-methylphenylisothiocyanate (19241-36-2)

Guidance literature:

5-Chlor-o-toluidin, NH4SCN;

upstream raw materials:

thiophosgene

5-chloro-2-methyl-benzenamine

carbon disulfide

Downstream raw materials:

1-(5-Chloro-2-methylphenyl)-2-thiourea

6-Iodo-2-thio-3-(2'-methyl-5'-chloro)phenyl-4(3H)-quinazolinone

2-Thio-3-(5'-chloro-2'-methylphenyl)-6,8-dibromo-4-(3H)-quinazolinone

2-[3-(5-chloro-2-methylphenyl)-thioureido]-acetamide

Refernces