Carbamic acid, (4-ethynylphenyl)-, phenylmethyl ester

Base Information

• Chemical Name: Carbamic acid, (4-ethynylphenyl)-, phenylmethyl ester
• CAS No.: 371153-68-3
• Molecular Formula: C16H13NO2
• Molecular Weight: 251.285
• DSSTox Substance ID: DTXSID00458042
• Nikkaji Number: J1.584.742E
• Wikidata: Q82281167
• Mol file: 371153-68-3.mol

Synonyms:371153-68-3;Benzyl N-(4-ethynylphenyl)carbamate;Carbamic acid, (4-ethynylphenyl)-, phenylmethyl ester;DTXSID00458042;N-(Benzyloxycarbonyl)-4-ethynylaniline;EN300-28278953

Chemical Property of Carbamic acid, (4-ethynylphenyl)-, phenylmethyl ester

Chemical Property:

• Melting Point: 94-95 °C(Solv: ethyl acetate (141-78-6); hexane (110-54-3))
• Boiling Point: 354.9±35.0 °C(Predicted)
• PSA: 38.33000
• Density: 1.18±0.1 g/cm3(Predicted)
• LogP: 3.48960
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 251.094628657
• Heavy Atom Count: 19
• Complexity: 330

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C#CC1=CC=C(C=C1)NC(=O)OCC2=CC=CC=C2

Technology Process of Carbamic acid, (4-ethynylphenyl)-, phenylmethyl ester

There total 5 articles about Carbamic acid, (4-ethynylphenyl)-, phenylmethyl 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: 95.0%

benzyl 4-[(trimethylsilyl)ethynyl]phenylcarbamate → 4-benzyloxycarbonylaminophenylacetylene (371153-68-3)

Guidance literature:

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

DOI:10.1021/ol5024695

Reference yield: 93.0%

N-(Benzyloxycarbonyloxy)succinimide (13139-17-8) + 4-Ethynylaniline (14235-81-5) → 4-benzyloxycarbonylaminophenylacetylene (371153-68-3)

Guidance literature:

In tetrahydrofuran; at 20 ℃; for 36h;

DOI:10.1016/j.tet.2004.11.080

Reference yield: 93.0%

4-Ethynylaniline (14235-81-5) + N-(benzyloxycarbonyl)succinimide (75315-63-8) → 4-benzyloxycarbonylaminophenylacetylene (371153-68-3)

Guidance literature:

In tetrahydrofuran; at 20 ℃; for 36h;

DOI:10.1080/00397910701577612

upstream raw materials:

4-Ethynylaniline

benzyl chloroformate

N-(Benzyloxycarbonyloxy)succinimide

N-(benzyloxycarbonyl)succinimide

Downstream raw materials:

N-(benzyloxycarbonyl)-4-ethylaniline

N-benzyloxycarbonyl-4-vinylaniline

4-aminoethylbenzene

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