Benzene, 1-(2-chloro-3-isothiocyanatopropyl)-4-methyl-

Base Information

• Chemical Name: Benzene, 1-(2-chloro-3-isothiocyanatopropyl)-4-methyl-
• CAS No.: 74047-99-7
• Molecular Formula: C₁₁H₁₂ClNS
• Molecular Weight: 225.742
• DSSTox Substance ID: DTXSID80451319
• Mol file: 74047-99-7.mol

Synonyms:74047-99-7;Benzene, 1-(2-chloro-3-isothiocyanatopropyl)-4-methyl-;DTXSID80451319

Chemical Property of Benzene, 1-(2-chloro-3-isothiocyanatopropyl)-4-methyl-

Chemical Property:

• PSA: 44.45000
• LogP: 3.24770
• XLogP3: 4.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 225.0378983
• Heavy Atom Count: 14
• Complexity: 205

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)CC(CN=C=S)Cl

Technology Process of Benzene, 1-(2-chloro-3-isothiocyanatopropyl)-4-methyl-

There total 3 articles about Benzene, 1-(2-chloro-3-isothiocyanatopropyl)-4-methyl- 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-methylbenzenediazonium chloride (2028-84-4) + N-allyl isothiocyanate (57-06-7,58391-87-0) → 1-isothiocyanato-2-chloro-3-(4-methylphenyl)propane (74047-99-7)

Guidance literature:

With copper dichloride; In water; acetone; at 15 - 20 ℃;

DOI:10.1007/BF02253236

Reference yield:

p-toluidine (106-49-0,12221-03-3) + N-allyl isothiocyanate (57-06-7,58391-87-0) → 1-isothiocyanato-2-chloro-3-(4-methylphenyl)propane (74047-99-7)

Guidance literature:

With hydrogenchloride; sodium nitrite; Yield given. Multistep reaction; 2.) acetone, H₂O, from 20 to 25 deg C;

Reference yield:

→ 1-isothiocyanato-2-chloro-3-(4-methylphenyl)propane (74047-99-7)

Guidance literature:

Entspr. Aminhydrochlorid , Thiophosgen;

upstream raw materials:

p-toluidine

N-allyl isothiocyanate

p-methylbenzenediazonium chloride