Butyl 4-[(chloroacetyl)amino]benzoate

Base Information

• Chemical Name: Butyl 4-[(chloroacetyl)amino]benzoate
• CAS No.: 106214-24-8
• Molecular Formula: C₁₃H₁₆ClNO₃
• Molecular Weight: 269.728
• NSC Number: 39575
• DSSTox Substance ID: DTXSID00284883
• Wikidata: Q82020052
• Mol file: 106214-24-8.mol

Synonyms:butyl 4-[(chloroacetyl)amino]benzoate;106214-24-8;butyl 4-[(2-chloroacetyl)amino]benzoate;butyl 4-(2-chloroacetamido)benzoate;NSC39575;DTXSID00284883;BBL029015;MFCD00791332;NSC-39575;STL376164;AKOS000370017;VS-09077;BUTYL4-[(CHLOROACETYL)AMINO]BENZOATE;CS-0116867;EN300-08118;Z56755198

Chemical Property of Butyl 4-[(chloroacetyl)amino]benzoate

Chemical Property:

• Vapor Pressure: 6.18E-08mmHg at 25°C
• Boiling Point: 439.8°Cat760mmHg
• Flash Point: 219.8°C
• PSA: 55.40000
• Density: 1.218g/cm³
• LogP: 2.89380
• XLogP3: 2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 269.0818711
• Heavy Atom Count: 18
• Complexity: 275

Purity/Quality:

97% ^*data from raw suppliers

Butyl4-[(Chloroacetyl)amino]benzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCOC(=O)C1=CC=C(C=C1)NC(=O)CCl

Technology Process of Butyl 4-[(chloroacetyl)amino]benzoate

There total 3 articles about Butyl 4-[(chloroacetyl)amino]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: 80.0%

4-amino-benzoic acid butyl ester (94-25-7) + chloroacetyl chloride (79-04-9) → N-chloroaceto-4-aminobutylbenzoate (106214-24-8)

Guidance literature:

In diethyl ether; Ambient temperature;

Reference yield:

4-amino-benzoic acid (150-13-0,159246-81-8,8014-65-1) → N-chloroaceto-4-aminobutylbenzoate (106214-24-8)

Guidance literature:

Multi-step reaction with 2 steps

1: H₂SO₄ / Heating

2: 80 percent / diethyl ether / Ambient temperature

With sulfuric acid; In diethyl ether;

Reference yield:

→ N-chloroaceto-4-aminobutylbenzoate (106214-24-8)

Guidance literature:

/BRN= 3315879/;

DOI:10.1021/ja01578a061

upstream raw materials:

4-amino-benzoic acid butyl ester

chloroacetyl chloride

4-amino-benzoic acid

Downstream raw materials:

4-(2-piperidino-acetylamino)-benzoic acid butyl ester