Ethyl 2-isocyanato-3-phenylpropionate

Base Information

• Chemical Name: Ethyl 2-isocyanato-3-phenylpropionate
• CAS No.: 87543-80-4
• Molecular Formula: C12H13NO3
• Molecular Weight: 219.23700
• Hs Code.: 2929109000
• European Community (EC) Number: 677-401-8
• DSSTox Substance ID: DTXSID00494804
• Nikkaji Number: J1.984.556G
• Mol file: 87543-80-4.mol

Synonyms:ETHYL 2-ISOCYANATO-3-PHENYLPROPIONATE;87543-80-4;Ethyl 2-isocyanato-3-phenylpropanoate;ETHYL2-ISOCYANATO-3-PHENYLPROPIONATE;2-Isocyanato-3-phenylpropionic acid ethyl ester;2-isocyanato-3-phenyl-propionic acid ethyl ester;SCHEMBL279730;DTXSID00494804;LHLIGPDDSKJRQN-UHFFFAOYSA-N;AKOS015853924;ethyl 2-isocyanato-3-phenyl-propanoate;Ethyl N-(oxomethylidene)phenylalaninate;FT-0625957;2-isocyanato-3-phenylpropanoic acid ethyl ester;A842254

Chemical Property of Ethyl 2-isocyanato-3-phenylpropionate

Chemical Property:

• Vapor Pressure: 0.000661mmHg at 25°C
• Refractive Index: 1.5040
• Boiling Point: 152oC 10mm
• Flash Point: 152°C/10mm
• PSA: 55.73000
• Density: 1.08g/cm3
• LogP: 1.49660
• Sensitive.: Moisture Sensitive
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 219.08954328
• Heavy Atom Count: 16
• Complexity: 265

Purity/Quality:

97% ^*data from raw suppliers

ethyl 2-isocyanato-3-phenylpropanoate AldrichCPR ^*data from reagent suppliers

Safty Information:

• Statements: R20/22:Harmful by inhalation and if swallowed.; R36/37/38:Irritating to eyes, respiratory system and skin.; R42:Ma
• Safety Statements: S23:Do not inhale gas/fumes/vapour/spray.; S26:In case of contact with eyes, rinse immediately with plenty of water and s

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C(CC1=CC=CC=C1)N=C=O

Technology Process of Ethyl 2-isocyanato-3-phenylpropionate

There total 2 articles about Ethyl 2-isocyanato-3-phenylpropionate 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:

phosgene (75-44-5) → N-carbonyl-phenylalanine ethyl ester (87543-80-4)

Guidance literature:

With toluene;

Reference yield:

→ N-carbonyl-phenylalanine ethyl ester (87543-80-4)

Guidance literature:

<2-Amino-3-phenyl-propionsaeure>-aethylester, COCl2 ;

DOI:10.1021/jo01065a055

Reference yield: 12.8%

N-carbonyl-phenylalanine ethyl ester (87543-80-4) + 1,2-bis(methylsulfonyl)-1-(2-chloroethyl)hydrazine (127792-84-1) → 1,2-Bis(methylsulfonyl)-1-(2-chloroethyl)-2-(1-ethoxycarbonyl-2-phenylethyl)aminocarbonylhydrazine

Guidance literature:

With triethylamine; In acetonitrile; Ambient temperature;

DOI:10.1021/jm9505021

upstream raw materials:

phosgene

Downstream raw materials:

Aethyl-2-benzyl-5-p-tolyl-hydantoat

Aethyl-2-benzyl-5-<4-chlor-phenyl>-hydantoat