2-Chloro-5-(trifluoromethyl)phenyl isothiocyanate

Base Information

• Chemical Name: 2-Chloro-5-(trifluoromethyl)phenyl isothiocyanate
• CAS No.: 23165-49-3
• Molecular Formula: C8H3ClF3NS
• Molecular Weight: 237.633
• Hs Code.: 29309090
• European Community (EC) Number: 623-226-7
• NSC Number: 172980
• DSSTox Substance ID: DTXSID00177746
• Mol file: 23165-49-3.mol

Synonyms:23165-49-3;2-Chloro-5-(trifluoromethyl)phenyl isothiocyanate;1-chloro-2-isothiocyanato-4-(trifluoromethyl)benzene;2-chloro-5-(trifluoromethyl)phenylisothiocyanate;2-Chloro-5-trifluoromethylphenyl isothiocyanate;Benzene, 1-chloro-2-isothiocyanato-4-(trifluoromethyl)-;NSC172980;SCHEMBL1457064;Benzene,1-chloro-2-isothiocyanato-4-(trifluoromethyl)-;DTXSID00177746;BBL010002;MFCD00041055;STK801392;AKOS001044135;NSC 172980;NSC-172980;PS-10275;FT-0611810;EN300-01246;2-chloro-5-trifluoromethyl-phenylisothiocyanate;A816605;J-015020;Z56899186;2-Chloro-5-(trifluoromethyl)phenyl isothiocyanate, 98%

Chemical Property of 2-Chloro-5-(trifluoromethyl)phenyl isothiocyanate

Chemical Property:

• Appearance/Colour: Pale yellow or pin
• Vapor Pressure: 0.00978mmHg at 25°C
• Refractive Index: n20/D 1.57(lit.)
• Boiling Point: 273.1 °C at 760 mmHg
• Flash Point: 119 °C
• PSA: 44.45000
• Density: 1.4 g/cm³
• LogP: 4.09310
• Storage Temp.: Keep Cold
• Sensitive.: Stench
• XLogP3: 4.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 236.9626825
• Heavy Atom Count: 14
• Complexity: 250

Purity/Quality:

99.5% ^*data from raw suppliers

2-Chloro-5-(trifluoromethyl)phenyl isothiocyanate 98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C,T
• Hazard Codes: C,T
• Statements: 34-36/37/38-20/21/22
• Safety Statements: 23-26-36/37/39-45-26/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1C(F)(F)F)N=C=S)Cl

Technology Process of 2-Chloro-5-(trifluoromethyl)phenyl isothiocyanate

There total 1 articles about 2-Chloro-5-(trifluoromethyl)phenyl 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:

→ (2-chloro-5-trifluoromethylphenyl)isothiocyanate (23165-49-3)

Guidance literature:

2-Chlor-5-trifluormethyl-anilin, CSCl2;

Reference yield: 88.1%

(2-chloro-5-trifluoromethylphenyl)isothiocyanate (23165-49-3) + 4-hydroxybenzoic acid hydrazide (5351-23-5) → 4-[5-(2-chloro-5-trifluoromethyl-phenylamino)-[1,3,4]oxadiazol-2-yl]-phenol (877875-28-0)

Guidance literature:

With mercury(II) oxide; In methanol; for 2h; Heating / reflux;

Reference yield: 80.0%

2-chloro-3-aminopyridine (6298-19-7) + (2-chloro-5-trifluoromethylphenyl)isothiocyanate (23165-49-3) → C13H7ClF3N3S

Guidance literature:

In neat (no solvent); for 0.5h; Sealed tube; Irradiation;

DOI:10.1039/d0ra10094c

Downstream raw materials:

4-[5-(2-chloro-5-trifluoromethyl-phenylamino)-[1,3,4]oxadiazol-2-yl]-phenol

5⁽⁶⁾-chloro-2-(2-chloro-5-trifluoromethylanilino)-1H-benzimidazole hydrochloride

1-(5-chloro-2-hydroxy-phenyl)-3-(2-chloro-5-trifluoromethyl-phenyl)-thiourea

(S)-(-)-1-[2-chloro-5-(trifluoromethyl)phenyl]-6-methyl-4-(4-methylphenyl)-4-trifluoromethyl-3,4-dihydropyrimidine-2(1H)-thione