3-Chlorophenyl isothiocyanate

Base Information

• Chemical Name: 3-Chlorophenyl isothiocyanate
• CAS No.: 2392-68-9
• Molecular Formula: C7H4ClNS
• Molecular Weight: 169.634
• Hs Code.: 29309090
• European Community (EC) Number: 627-851-6
• NSC Number: 132371
• DSSTox Substance ID: DTXSID20178634
• Nikkaji Number: J41.133G
• Mol file: 2392-68-9.mol

Synonyms:3-Chlorophenyl isothiocyanate;2392-68-9;1-Chloro-3-isothiocyanatobenzene;3-Chlorophenylisothiocyanate;Benzene, 1-chloro-3-isothiocyanato-;Isothiocyanic acid, 3-chlorophenyl ester;Isothiocyanic acid, m-chlorophenyl ester;1-Chloro-3-isothiocyanato-benzene;NSC 132371;BRN 0636856;m-chlorophenyl isothiocyanate;3-12-00-01317 (Beilstein Handbook Reference);Benzene,1-chloro-3-isothiocyanato-;WLN: SCNR CG;SCHEMBL180843;3-chloro phenyl isothiocyanate;WGXCKFMVBAOIFH-UHFFFAOYSA-;DTXSID20178634;1-Chloro-3-isothiocyanatobenzene #;3-Chlorophenyl isothiocyanate, 98%;1-chloranyl-3-isothiocyanato-benzene;MFCD00004805;NSC132371;AKOS000212296;NSC-132371;BP-12935;LS-86405;9-METHYL-PHENAZINE-1-CARBOXYLICACID;FT-0615509;EN300-17416;H11337;A816991;J-802113;Z56926571;F2121-0329

Chemical Property of 3-Chlorophenyl isothiocyanate

Chemical Property:

• Appearance/Colour: clear yellow liquid
• Vapor Pressure: 0.0361mmHg at 25°C
• Refractive Index: 1.658-1.66
• Boiling Point: 249.5 °C at 760 mmHg
• Flash Point: 117.4 °C
• PSA: 44.45000
• Density: 1.21 g/cm³
• LogP: 3.07430
• Sensitive.: Moisture Sensitive
• Water Solubility.: 33.93mg/L(25 oC)
• XLogP3: 4.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 168.9752980
• Heavy Atom Count: 10
• Complexity: 154

Purity/Quality:

99.5% ^*data from raw suppliers

3-Chlorophenyl isothiocyanate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T,Xn
• Hazard Codes: T,Xn
• Statements: 42-36/37/38-23/24/25-20/21/22
• Safety Statements: 45-36/37/39-26-37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)Cl)N=C=S
• Uses: 3-Chlorophenyl isothiocyanate has been used in the synthesis of:2-[(3-chlorophenyl)amino]naphtho[2,1-b]furo-5H-[3,2-d][1,3,4]thiadiazolo[3,2-i]pyrimidin-5-one(S)-N-[3-{N-(3-chlorophenyl)-4-(3-fluorophenyl)piperazine]-1-carbothioamido}-2-oxooxazolidin-5-yl)methyl]acetamide

Technology Process of 3-Chlorophenyl isothiocyanate

There total 20 articles about 3-Chlorophenyl 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: 99.0%

3-chloro-N-hydroxybenzimidoyl chloride (29203-59-6) → 3-chlorophenyl-isothiocyanate (2392-68-9)

Guidance literature:

With triethylamine; thiourea; In tetrahydrofuran; Ambient temperature;

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

Reference yield: 98.0%

m-chlorophenyldithiocarbamic acid triethylamine salt (53662-48-9) → 3-chlorophenyl-isothiocyanate (2392-68-9)

Guidance literature:

With iodine; triethylamine; In acetonitrile; at 5 ℃; Cooling with ice;

DOI:10.1002/ejoc.200801270

Reference yield: 96.0%

C7H6ClNS2 → 3-chlorophenyl-isothiocyanate (2392-68-9)

Guidance literature:

With 1,1'-(ethane-1,2-diyl)dipyridinium bistribromide; triethylamine; In acetonitrile; Cooling with ice;

DOI:10.1080/00397910903219476

upstream raw materials:

1,3-bis(3-chlorophenyl)thiourea

phenyl isothiocyanate

3-chloro-aniline

thiophosgene

Downstream raw materials:

aziridine-1-carbothioic acid-(3-chloro-anilide)

azetidine-1-carbothioic acid 3-chloro-anilide

N-(3-chlorophenyl)piperidine-1-carbothioamide

4-methyl-piperazine-1-carbothioic acid-(3-chloro-anilide)

Refernces

• 1、 -. "COMPOUNDS WITH COPPER- OR ZINC-ACTIVATED TOXICITY AGAINST MICROBIAL INFECTION". . . Retrieved 2022/02/05.
• 2、 Chao, Gao,Dai, Honglin,Ke, Yu,Li, Erdong,Lihong, Shan,Liu, Hongmin,Liu, Limin,Si, Xiaojie,Wang, Zhengjie,Yang, Zhang,Zhang, Luye,Zhang, Qiurong,Zheng, Jiaxin. "Design, synthesis and biological evaluation of novel 2,4-disubstituted quinazoline derivatives targeting H1975 cells via EGFR-PI3K signaling pathway". . . Retrieved 2021/07/28.