CARBANILIC ACID, p-CHLORODITHIO-, BENZYL ESTER

Base Information

• Chemical Name: CARBANILIC ACID, p-CHLORODITHIO-, BENZYL ESTER
• CAS No.: 730-12-1
• Molecular Formula: C14H12ClNS2
• Molecular Weight: 293.841
• DSSTox Substance ID: DTXSID60223278
• Nikkaji Number: J55.520G
• Mol file: 730-12-1.mol

Synonyms:730-12-1;p-Chlorodithiocarbanilic acid benzyl ester;CARBANILIC ACID, p-CHLORODITHIO-, BENZYL ESTER;BRN 3057079;S-Benzyl-N-(4-chlor-phenyl)-dithiocarbamat [German];S-Benzyl-N-(4-chlor-phenyl)-dithiocarbamat;C14H12ClNS2;DTXSID60223278;AKOS016036721;LS-50988;N-(p-Chlorophenyl)carbamodithioic acid benzyl ester;Carbamodithioic acid, (4-chlorophenyl)-, phenylmethyl ester

Chemical Property of CARBANILIC ACID, p-CHLORODITHIO-, BENZYL ESTER

Chemical Property:

• Vapor Pressure: 4.12E-07mmHg at 25°C
• Boiling Point: 415.5°Cat760mmHg
• Flash Point: 205.1°C
• PSA: 69.42000
• Density: 1.354g/cm³
• LogP: 5.04320
• XLogP3: 4.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 293.0099694
• Heavy Atom Count: 18
• Complexity: 259

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CSC(=S)NC2=CC=C(C=C2)Cl

Technology Process of CARBANILIC ACID, p-CHLORODITHIO-, BENZYL ESTER

There total 2 articles about CARBANILIC ACID, p-CHLORODITHIO-, BENZYL ESTER 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:

p-chlorphenylisocyanate (104-12-1) + phenylmethanethiol (100-53-8) → (4-Chloro-phenyl)-dithiocarbamic acid benzyl ester (730-12-1)

Guidance literature:

phenylmethanethiol; With tris(bis(trimethylsilyl)amido)lanthanum(III); In toluene; at 20 ℃; for 0.25h; Inert atmosphere;

p-chlorphenylisocyanate; In toluene; at 40 ℃; for 30h;

Reference yield:

→ (4-Chloro-phenyl)-dithiocarbamic acid benzyl ester (730-12-1)

Guidance literature:

entspr. Dithiocarbamat, entspr. R-Halogenid;

Reference yield: 85.0%

(4-Chloro-phenyl)-dithiocarbamic acid benzyl ester (730-12-1) → N2,N5-bis(4-chlorophenyl)-1,3,4-thiadiazole-2,5-diamine (42238-73-3)

Guidance literature:

With hydrazinium sulfate; In water; for 10h; Schlenk technique; Reflux; Green chemistry;

DOI:10.1007/s00706-019-02431-5

upstream raw materials:

p-chlorphenylisocyanate

phenylmethanethiol

Downstream raw materials:

N,N'-bis(4-chlorophenyl)hydrazine-1,2-dicarbothioamide

N²,N⁵-bis(4-chlorophenyl)-1,3,4-thiadiazole-2,5-diamine

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