Carbamic acid, [2-oxo-4-(trifluoromethyl)-2H-1-benzopyran-7-yl]-, ethyl ester

Base Information

• Chemical Name: Carbamic acid, [2-oxo-4-(trifluoromethyl)-2H-1-benzopyran-7-yl]-, ethyl ester
• CAS No.: 63450-46-4
• Molecular Formula: C13H10F3NO4
• Molecular Weight: 301.222
• Hs Code.: 2932209090
• European Community (EC) Number: 264-175-7
• DSSTox Substance ID: DTXSID0069830
• Nikkaji Number: J349.193E
• Wikidata: Q81996891
• Mol file: 63450-46-4.mol

Synonyms:63450-46-4;EINECS 264-175-7;Carbamic acid, [2-oxo-4-(trifluoromethyl)-2H-1-benzopyran-7-yl]-, ethyl ester;Ethyl (2-oxo-4-(trifluoromethyl)-2H-1-benzopyran-7-yl)carbamate;Carbamic acid, (2-oxo-4-(trifluoromethyl)-2H-1-benzopyran-7-yl)-, ethyl ester;Carbamic acid, N-(2-oxo-4-(trifluoromethyl)-2H-1-benzopyran-7-yl)-, ethyl ester;ETHYL [2-OXO-4-(TRIFLUOROMETHYL)-2H-1-BENZOPYRAN-7-YL]CARBAMATE;DTXSID0069830;C13-H10-F3-N-O4;Ethyl (2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl)carbamate;ethyl N-[2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl]carbamate;[2-Oxo-4-(trifluoromethyl)-2H-1-benzopyran-7-yl]carbamic acid ethyl ester

Chemical Property of Carbamic acid, [2-oxo-4-(trifluoromethyl)-2H-1-benzopyran-7-yl]-, ethyl ester

Chemical Property:

• Vapor Pressure: 0.000377mmHg at 25°C
• Boiling Point: 317.8°Cat760mmHg
• Flash Point: 146°C
• PSA: 72.03000
• Density: 1.475g/cm³
• LogP: 3.39380
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 301.05619229
• Heavy Atom Count: 21
• Complexity: 461

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)NC1=CC2=C(C=C1)C(=CC(=O)O2)C(F)(F)F

Technology Process of Carbamic acid, [2-oxo-4-(trifluoromethyl)-2H-1-benzopyran-7-yl]-, ethyl ester

There total 2 articles about Carbamic acid, [2-oxo-4-(trifluoromethyl)-2H-1-benzopyran-7-yl]-, ethyl ester 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: 30.0%

ethyl 4,4,4-trifluoroacetoacetate (372-31-6) + ethyl N-(3-hydroxyphenyl)carbamate (7159-96-8) → 7-(Carbethoxyamido)-4-(trifluoromethylcoumarin) (63450-46-4)

Guidance literature:

With sulfuric acid; In ethanol; at 20 ℃;

DOI:10.1016/j.bmc.2011.11.016

Reference yield:

m-Hydroxyaniline (591-27-5) → 7-(Carbethoxyamido)-4-(trifluoromethylcoumarin) (63450-46-4)

Guidance literature:

Multi-step reaction with 2 steps

1: diethyl ether / 2 h / 20 °C

2: sulfuric acid / ethanol / 20 °C

With sulfuric acid; In diethyl ether; ethanol; 2: Pechmann condensation;

DOI:10.1016/j.bmc.2011.11.016

Reference yield: 46.0%

7-(Carbethoxyamido)-4-(trifluoromethylcoumarin) (63450-46-4) → Coumarin 151 (53518-15-3)

Guidance literature:

7-(Carbethoxyamido)-4-(trifluoromethylcoumarin); With sulfuric acid; acetic acid; for 4h; Reflux;

With sodium hydroxide; In water; Cooling;

DOI:10.1016/j.bmc.2011.11.016

upstream raw materials:

ethyl 4,4,4-trifluoroacetoacetate

ethyl N-(3-hydroxyphenyl)carbamate

m-Hydroxyaniline

Downstream raw materials:

Coumarin 151