7-Amino-4-chloromethylcoumarin

Base Information

• Chemical Name: 7-Amino-4-chloromethylcoumarin
• CAS No.: 147963-22-2
• Molecular Formula: C10H8ClNO2
• Molecular Weight: 209.632
• DSSTox Substance ID: DTXSID90376327
• Nikkaji Number: J635.440H
• Wikidata: Q82165254
• Mol file: 147963-22-2.mol

Synonyms:7-amino-4-chloromethylcoumarin;CMAC cpd

Chemical Property of 7-Amino-4-chloromethylcoumarin

Chemical Property:

• Vapor Pressure: 6.1E-07mmHg at 25°C
• Refractive Index: 1.633
• Boiling Point: 410.3 °C at 760 mmHg
• Flash Point: 201.9 °C
• PSA: 56.23000
• Density: 1.399 g/cm³
• LogP: 2.69520
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 209.0243562
• Heavy Atom Count: 14
• Complexity: 277

Purity/Quality:

99%, ^*data from raw suppliers

7-Amino-4-(chloromethyl)-2H-chromen-2-one 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=C(C=C1N)OC(=O)C=C2CCl

Technology Process of 7-Amino-4-chloromethylcoumarin

There total 8 articles about 7-Amino-4-chloromethylcoumarin 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: 87.0%

[4-(chloromethyl)-2-oxo-2H-1-benzopyran-7-yl]-carbamic acid ethyl ester (147963-30-2) → 7-amino-4-(chloromethyl)-2H-1-benzopyran-2-one (147963-22-2)

Guidance literature:

With sulfuric acid; acetic acid; at 125 ℃; for 2h;

DOI:10.1039/c3cc46824k

Reference yield: 82.0%

7-N-(phenoxycarbonyl)amino-4-chloromethylcoumarin (872167-09-4) → 7-amino-4-(chloromethyl)-2H-1-benzopyran-2-one (147963-22-2)

Guidance literature:

With tetrabutyl ammonium fluoride; In tetrahydrofuran; at 20 ℃; for 1h;

DOI:10.1080/10610278.2015.1077958

Reference yield: 72.0%

N-acetyl-7-amino-4-chloromethylcoumarin (447398-67-6) → 7-amino-4-(chloromethyl)-2H-1-benzopyran-2-one (147963-22-2)

Guidance literature:

With hydrogenchloride; In water; isopropyl alcohol; for 16h; Reflux;

DOI:10.1039/b906762k

upstream raw materials:

[4-(chloromethyl)-2-oxo-2H-1-benzopyran-7-yl]-carbamic acid ethyl ester

m-Hydroxyaniline

ethyl N-(3-hydroxyphenyl)carbamate

C₃₁H₄₀ClN₅O₁₂

Downstream raw materials:

(7-amino-2-oxo-2H-1-benzopyran-4-yl)-methyl acetate

7-amino-4-(azidomethyl)-2H-chromen-2-one

N-[(but-3-yn-1-yloxy)carbonyl]-Gly-Pro-Arg-7-amino-4-azidomethylcoumarin*TFA

N-[(N-hex-5-ynoyl)-Gly-Pro-Argω,ω(bis-Boc)]-7-amino-4-azidomethylcoumarin

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