4-Iodobenzyl isothiocyanate

Base Information

• Chemical Name: 4-Iodobenzyl isothiocyanate
• CAS No.: 3694-49-3
• Molecular Formula: C8H6INS
• Molecular Weight: 275.1094
• Hs Code.: 2930909090
• DSSTox Substance ID: DTXSID00190435
• Nikkaji Number: J41.499I
• Mol file: 3694-49-3.mol

Synonyms:4-Iodobenzyl isothiocyanate;3694-49-3;BRN 2085924;Benzene, 1-iodo-4-(isothiocyanatomethyl)-;C8H6INS;ISOTHIOCYANIC ACID, p-IODOBENZYL ESTER;4-12-00-02399 (Beilstein Handbook Reference);Benzene, 1-iodo-4-(isothiocyanatomethyl)- (9CI);p-iodo-benzylisothiocyanate;C8-H6-I-N-S;DTXSID00190435;LS-86423

Chemical Property of 4-Iodobenzyl isothiocyanate

Chemical Property:

• Vapor Pressure: 0.00121mmHg at 25°C
• Refractive Index: 1.6530 (estimate)
• Boiling Point: 308.9°Cat760mmHg
• Flash Point: 140.6°C
• PSA: 44.45000
• Density: 1.68g/cm³
• LogP: 2.89400
• Water Solubility.: 14.03mg/L(25 oC)
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 274.92657
• Heavy Atom Count: 11
• Complexity: 158

Purity/Quality:

95% ^*data from raw suppliers

1-IODO-4-(ISOTHIOCYANATOMETHYL)BENZENE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 4-Iodobenzyl isothiocyanate

There total 2 articles about 4-Iodobenzyl 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: 63.0%

p-iodobenzylamine hydrochloride (59528-27-7) + 1,1'-Thiocarbonyldi-2(1H)-pyridone (102368-13-8) → 4-iodobenzyl isothiocyanate (3694-49-3)

Guidance literature:

With N-ethyl-N,N-diisopropylamine; In dichloromethane; at 20 ℃; for 0.5h;

DOI:10.1021/jm981106w

Reference yield:

→ 4-iodobenzyl isothiocyanate (3694-49-3)

Guidance literature:

/BRN= 2085941/;

Reference yield: 57.0%

4-iodobenzyl isothiocyanate (3694-49-3) + (3-fluoro-4-(methylsulfonamido)phenyl)methanaminium chloride → N-{2-fluoro-4-[3-(4-iodo-benzyl)-thioureidomethyl]-phenyl}-methanesulfonamide

Guidance literature:

With triethylamine; In dichloromethane; N,N-dimethyl-formamide; at 20 ℃; for 2h;

DOI:10.1021/jm0502790

upstream raw materials:

p-iodobenzylamine hydrochloride

1,1'-Thiocarbonyldi-2(1H)-pyridone

Downstream raw materials:

(4-iodo-benzyl)-thiourea

Refernces