Methyl 2-[3-(2-chloroethyl)ureido]benzoate

Base Information

• Chemical Name: Methyl 2-[3-(2-chloroethyl)ureido]benzoate
• CAS No.: 77093-92-6
• Molecular Formula: C11H13 Cl N2 O3
• Molecular Weight: 256.689
• Hs Code.: 2924299090
• DSSTox Substance ID: DTXSID70391699
• Wikidata: Q82189351
• Mol file: 77093-92-6.mol

Synonyms:Methyl 2-[3-(2-chloroethyl)ureido]benzoate;77093-92-6;Methyl 2-(2-chloroethylcarbamoylamino)benzoate;Methyl 2-(3-(2-chloroethyl)ureido)benzoate;SCHEMBL6768631;DTXSID70391699;Methyl 2-[3-(2-chloroethyl)ureido]benzoate, 98%;InChI=1/C11H13ClN2O3/c1-17-10(15)8-4-2-3-5-9(8)14-11(16)13-7-6-12/h2-5H,6-7H2,1H3,(H2,13,14,16

Chemical Property of Methyl 2-[3-(2-chloroethyl)ureido]benzoate

Chemical Property:

• Vapor Pressure: 9.7E-06mmHg at 25°C
• Melting Point: 142 °C(lit.)
• Refractive Index: 1.577
• Boiling Point: 372.3°C at 760 mmHg
• Flash Point: 179°C
• PSA: 67.43000
• Density: 1.302g/cm³
• LogP: 2.29740
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 256.0614700
• Heavy Atom Count: 17
• Complexity: 273

Purity/Quality:

98%Min ^*data from raw suppliers

Methyl 2-[3-(2-chloroethyl)ureido]benzoate 98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=CC=CC=C1NC(=O)NCCCl

Technology Process of Methyl 2-[3-(2-chloroethyl)ureido]benzoate

There total 1 articles about Methyl 2-[3-(2-chloroethyl)ureido]benzoate 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: 100.0%

2-chloroethyl isothiocyanate (1943-83-5) + 2-carbomethoxyaniline (134-20-3) → methyl 2-<3-(2-chloroethyl)ureido>benzoate (77093-92-6)

Guidance literature:

for 16h; Ambient temperature;

Reference yield: 95.0%

methyl 2-<3-(2-chloroethyl)ureido>benzoate (77093-92-6) → 2,3-dihydro-5H-oxazolo<2,3-b>quinazolin-5-one (52727-44-3)

Guidance literature:

With ammonium hydroxide; In ethanol; for 0.25h; steam bath;

Reference yield: 91.0%

methyl 2-<3-(2-chloroethyl)ureido>benzoate (77093-92-6) → 2-(2-chloroethylamino)-4H-<3,1>benzoxazin-4-one (77093-93-7)

Guidance literature:

With sulfuric acid; for 1h;

upstream raw materials:

2-chloroethyl isothiocyanate

2-carbomethoxyaniline

Downstream raw materials:

2-(2-chloroethylamino)-4H-<3,1>benzoxazin-4-one

2,3-dihydro-5H-oxazolo<2,3-b>quinazolin-5-one

3-(2-chloroethyl)-2,4-dioxo-1,2,3,4-tetrahydroquinazoline

2,4-Dioxo-3-(2-hydroxyethyl)-1,2,3,4-tetrahydroquinazoline

Refernces

• 1、 Papadopoulos, Eleftherios Paul. "Reactions of o-Aminonitriles with Isocyanates. 1. A Two-Step Synthesis of 2,6-Dihydroimidazoquinazolin-5-(3H)one". . p. 1553 - 1558. Retrieved 2007/10/02.