3,4-Dichlorobenzyl isothiocyanate

Base Information

• Chemical Name: 3,4-Dichlorobenzyl isothiocyanate
• CAS No.: 18967-42-5
• Molecular Formula: C8H5 Cl2 N S
• Molecular Weight: 218.106
• Hs Code.: 2930909090
• European Community (EC) Number: 673-973-8
• NSC Number: 221245
• UNII: KF6B7CSR5N
• DSSTox Substance ID: DTXSID20172379
• Nikkaji Number: J41.496D
• Mol file: 18967-42-5.mol

Synonyms:3,4-Dichlorobenzyl isothiocyanate;18967-42-5;1,2-Dichloro-4-(isothiocyanatomethyl)benzene;Benzene, 1,2-dichloro-4-(isothiocyanatomethyl)-;ISOTHIOCYANIC ACID, (3,4-DICHLOROBENZYL) ESTER;3,4-DICHLOROBENZylisoTHIOCYANATE;KF6B7CSR5N;NSC 221245;BRN 2937608;NSC-221245;3,4-Dichloro-(isothiocyanatomethyl)-benzene;4-12-00-02393 (Beilstein Handbook Reference);NSC221245;UNII-KF6B7CSR5N;WLN: SCN1R CG DG;SCHEMBL1457458;DTXSID20172379;MFCD00041113;AKOS005206709;BS-42162;LS-86412;Isothiocyanic acid,4-dichlorobenzyl) ester;FT-0614216;FT-0614237;Benzene,2-dichloro-4-(isothiocyanatomethyl)-;D94595;1,2-Dichloro-4-(isothiocyanatomethyl)benzene #;A813344;1,2-bis(chloranyl)-4-(isothiocyanatomethyl)benzene

Chemical Property of 3,4-Dichlorobenzyl isothiocyanate

Chemical Property:

• Vapor Pressure: 0.000978mmHg at 25°C
• Melting Point: 26-28°C
• Refractive Index: 1.6295
• Boiling Point: 130°C 1mm
• Flash Point: 142.7°C
• PSA: 44.45000
• Density: 1.32g/cm³
• LogP: 3.59620
• Sensitive.: Moisture Sensitive
• XLogP3: 4.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 216.9519757
• Heavy Atom Count: 12
• Complexity: 192

Purity/Quality:

98%min ^*data from raw suppliers

3,4-DichlorobenzylIsothiocyanate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.; R36/37/38:Irritating to eyes, respiratory system
• Hazard Codes: R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.; R36/37/38:Irritating to eyes, respiratory system
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1CN=C=S)Cl)Cl

Technology Process of 3,4-Dichlorobenzyl isothiocyanate

There total 5 articles about 3,4-Dichlorobenzyl 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:

3,4-dichlorobenzyl amine (102-49-8) → 3,4-dichlorobenzyl isothiocyanate (18967-42-5)

Guidance literature:

With chloroform; triethylamine;

DOI:10.1021/ja01525a057

Reference yield:

C11H11Cl2NO2S2 → 3,4-dichlorobenzyl isothiocyanate (18967-42-5)

Guidance literature:

With triethylamine; In 1,4-dioxane; chloroform; Ambient temperature;

Reference yield:

(3,4-dichloro-benzyl)-dithiocarbamic acid ; compound with triethylamine (111295-16-0) → 3,4-dichlorobenzyl isothiocyanate (18967-42-5)

Guidance literature:

Multi-step reaction with 2 steps

1: dioxane / 0 °C

2: NEt₃ / dioxane; CHCl₃ / Ambient temperature

With triethylamine; In 1,4-dioxane; chloroform;

upstream raw materials:

3,4-dichlorobenzyl amine

(3,4-dichloro-benzyl)-dithiocarbamic acid ; compound with triethylamine

Downstream raw materials:

(3,4-dichloro-benzyl)-thiourea

1,3-bis-(3,4-dichloro-benzyl)-thiourea

N-<3,4-Dichlor-benzyl>-N'-<3,4-dichlor-benzyloxy>-thioharnstoff

1-(3,4-Dichloro-benzyl)-3-(3-hydroxy-propyl)-thiourea

Refernces