Carbamic acid, (2-ethynylphenyl)-, 1,1-dimethylethyl ester (9CI)

Base Information

• Chemical Name: Carbamic acid, (2-ethynylphenyl)-, 1,1-dimethylethyl ester (9CI)
• CAS No.: 199454-06-3
• Molecular Formula: C13H15NO2
• Molecular Weight: 217.268
• Mol file: 199454-06-3.mol

Synonyms:Carbamic acid, (2-ethynylphenyl)-, 1,1-dimethylethyl ester (9CI)

Chemical Property of Carbamic acid, (2-ethynylphenyl)-, 1,1-dimethylethyl ester (9CI)

Chemical Property:

• Melting Point: 47-48 °C(Solv: hexane (110-54-3))
• Boiling Point: 272.7±23.0 °C(Predicted)
• PKA: 13.30±0.70(Predicted)
• PSA: 38.33000
• Density: 1.08±0.1 g/cm3(Predicted)
• LogP: 3.08790

Purity/Quality:

95% ^*data from raw suppliers

tert-butylN-(2-ethynylphenyl)carbamate 95%+ ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

Technology Process of Carbamic acid, (2-ethynylphenyl)-, 1,1-dimethylethyl ester (9CI)

There total 6 articles about Carbamic acid, (2-ethynylphenyl)-, 1,1-dimethylethyl ester (9CI) 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: 99.0%

2-ethynylaniline (52670-38-9) + di-tert-butyl dicarbonate (24424-99-5) → (2-ethynylphenyl)carbamic acid 1,1-dimethylethyl ester (199454-06-3)

Guidance literature:

With triethylamine; In tetrahydrofuran; at 20 ℃; Reflux;

DOI:10.1002/chem.201501020

Reference yield: 93.0%

2-((trimethylsilyl)ethynyl)phenylaminocarboxylic acid tert-butyl ester (187099-49-6) → (2-ethynylphenyl)carbamic acid 1,1-dimethylethyl ester (199454-06-3)

Guidance literature:

With methanol; potassium carbonate; at 20 ℃; for 1h; Inert atmosphere;

DOI:10.1021/acs.orglett.6b00390

Reference yield:

2-iodophenylamine (615-43-0) → (2-ethynylphenyl)carbamic acid 1,1-dimethylethyl ester (199454-06-3)

Guidance literature:

Multi-step reaction with 2 steps

1.1: bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; triethylamine / tetrahydrofuran / 20 °C / Inert atmosphere

1.2: 20 °C / Inert atmosphere

2.1: triethylamine / tetrahydrofuran / 20 °C / Reflux

With bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; triethylamine; In tetrahydrofuran;

DOI:10.1002/chem.201501020

upstream raw materials:

2-ethynylaniline

di-tert-butyl dicarbonate

2-iodophenylamine

tert-butyl 2-iodophenylcarbamate

Downstream raw materials:

(2-{[1-hydroxy-2,3-bis(1-methylethoxy)-4-oxocyclobut-2-enyl]ethynyl}phenyl)carbamic acid 1,1-dimethylethyl ester

(2-{[1-hydroxy-2-(1-methylethoxy)-3-methyl-4-oxocyclobut-2-enyl]ethynyl}phenyl)carbamic acid 1,1-dimethylethyl ester

C₂₄H₂₈N₂O₅

C₂₇H₃₆N₂O₃

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