2,6-Dichlorophenyl isothiocyanate

Base Information

• Chemical Name: 2,6-Dichlorophenyl isothiocyanate
• CAS No.: 6590-95-0
• Molecular Formula: C7H3Cl2NS
• Molecular Weight: 204.08
• Hs Code.: 2930909090
• European Community (EC) Number: 623-472-5
• DSSTox Substance ID: DTXSID70216116
• Nikkaji Number: J813.325E
• Mol file: 6590-95-0.mol

Synonyms:2,6-Dichlorophenyl isothiocyanate;6590-95-0;1,3-Dichloro-2-isothiocyanatobenzene;2,6-Dichlorophenylisothiocyanate;Benzene, 1,3-dichloro-2-isothiocyanato-;1,3-dichloro-2-isothiocyanato-benzene;Benzene,1,3-dichloro-2-isothiocyanato-;SCHEMBL894400;2,6-dichlorophenyl-isothiocyanate;DTXSID70216116;MFCD00041056;1,3-dichloro-2-thioisocyanato-benzene;2,6-dichloro-1-isothiocyanato-benzene;AKOS001471541;1,3-Dichloro-2-isothiocyanatobenzene #;2,6-Dichlorophenyl isothiocyanate, 97%;AS-18873;FT-0764194;EN300-30931;J-802058;Z317062466

Chemical Property of 2,6-Dichlorophenyl isothiocyanate

Chemical Property:

• Vapor Pressure: 0.00181mmHg at 25°C
• Melting Point: 38-42 °C(lit.)
• Refractive Index: 1.614
• Boiling Point: 302.2 °C at 760 mmHg
• Flash Point: 136.5 °C
• PSA: 44.45000
• Density: 1.37 g/cm³
• LogP: 3.72770
• Storage Temp.: 2-8°C
• Sensitive.: Moisture Sensitive
• XLogP3: 4.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 202.9363257
• Heavy Atom Count: 11
• Complexity: 169

Purity/Quality:

99% ^*data from raw suppliers

2,6-Dichlorophenyl isothiocyanate ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=C(C(=C1)Cl)N=C=S)Cl
• Uses: 2,6-Dichlorophenyl isothiocyanate may be used as a precursor to synthesize 1-(2-aminoethyl)-2-cyano-3-(2,6-dichlorophenyl)guanidine.

Technology Process of 2,6-Dichlorophenyl isothiocyanate

There total 23 articles about 2,6-Dichlorophenyl 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%

2,6-dichlorobenzohydroximoyl chloride (6579-27-7) → 2,6-dichlorophenylisothiocyanate (6590-95-0)

Guidance literature:

With triethylamine; thiourea; In tetrahydrofuran; Ambient temperature;

DOI:10.1016/S0040-4039(00)61411-9

Reference yield: 99.0%

1-benzoyl-3-phenylthiourea (4921-82-8) → N-phenyl-N'-benzoylurea (1821-33-6) + 2,6-dichlorophenylisothiocyanate (6590-95-0)

Guidance literature:

With 2,6-dichlorobenzohydroximoyl chloride; triethylamine; In tetrahydrofuran; for 0.166667h; Ambient temperature;

DOI:10.1080/00397919808007019

Reference yield: 99.0%

N-benzoyl-N′-(2,4,6-trichlorophenyl)-thiourea (96938-54-4) → 2,6-dichlorophenylisothiocyanate (6590-95-0) + 1-Benzoyl-3-(2,4,6-trichloro-phenyl)-urea

Guidance literature:

With 2,6-dichlorobenzohydroximoyl chloride; triethylamine; In tetrahydrofuran; for 0.5h; Ambient temperature;

DOI:10.1080/00397919808007019

upstream raw materials:

thiophosgene

2,6-Dichloroaniline

2,6-dichlorobenzohydroximoyl chloride

2,6-dichlorobenzonitrile N-oxide

Downstream raw materials:

1-(2,6-Dichloro-phenyl)-3-(2-hydroxy-ethyl)-thiourea

1-(2,6-Dichloro-phenyl)-3-ethyl-thiourea

1-(8-amino-1-oxo-1,2,3,4-tetrahydro-isoquinolin-7-yl)-3-(2,6-dichloro-phenyl)-thiourea

1-(8-amino-4,4-dimethyl-1,3-dioxo-1,2,3,4-tetrahydroisoquinolin-7-yl)-3-(2,6-dichlorophenyl)thiourea

Refernces

• 1、 Muthukaman, Nagarajan,Tambe, Macchindra,Deshmukh, Sanjay,Pisal, Dnyandeo,Tondlekar, Shital,Shaikh, Mahamadhanif,Sarode, Neelam,Kattige, Vidya G.,Pisat, Monali,Sawant, Pooja,Honnegowda, Srinivasa,Karande, Vikas,Kulkarni, Abhay,Behera, Dayanidhi,Jadhav, Satyawan B.,Sangana, Ramchandra R.,Gudi, Girish S.,Khairatkar-Joshi, Neelima,Gharat, Laxmikant A.. "Discovery of furan and dihydrofuran-fused tricyclic benzo[d]imidazole derivatives as potent and orally efficacious microsomal prostaglandin E synthase-1 (mPGES-1) inhibitors: Part-1". supporting information. p. 5131 - 5138. Retrieved 2017/11/20.
• 2、 -. "NOVEL FLAVONE BASED EGFR INHIBITORS AND PROCESS FOR PREPARATION THEREOF". Page/Page column 13; 14. . Retrieved 2016/09/22.