Carfimate

Base Information

• Chemical Name: Carfimate
• CAS No.: 3567-38-2
• Molecular Formula: C₁₀H₉NO₂
• Molecular Weight: 175.187
• Hs Code.: 2924299090
• UNII: X9N1XKR2OS
• DSSTox Substance ID: DTXSID70863200
• Nikkaji Number: J8.153A
• Wikidata: Q27293733
• NCI Thesaurus Code: C76095
• ChEMBL ID: CHEMBL2105609
• Mol file: 3567-38-2.mol

Synonyms:Carfimate;3567-38-2;Carfimat;1-Phenyl-2-propynyl carbamate;Phenylethynylcarbinol carbamate;Carfimate [INN];1-phenylprop-2-ynyl carbamate;Carfimatum;Nirvotin;Carfimato;Carfimatum [INN-Latin];Carfimato [INN-Spanish];1-phenylprop-2-yn-1-yl carbamate;alpha-Ethynylbenzyl carbamate;UNII-X9N1XKR2OS;alpha-Ethynylbenzenemethanol carbamate;X9N1XKR2OS;BRN 3200625;Carbamic acid, 1-phenyl-2-propynyl ester;Carbammato di feniletinilcarbinolo [Italian];Carbammato di feniletinilcarbinolo;Benzenemethanol, alpha-ethynyl-, carbamate;BENZYL ALCOHOL, alpha-ETHYNYL-, CARBAMATE;4-06-00-04067 (Beilstein Handbook Reference);CFC;CARFIMATE [MI];1-phenyl-2-propinylcarbamat;SCHEMBL1648782;CHEMBL2105609;1-phenylprop-2-yn-1-ylcarbamate;DTXSID70863200;CHEBI:134809;AKOS006272297;HY-W171071;LS-42986;Benzenemethanol, .alpha.-ethynyl-, carbamate;Benzyl alcohol, .alpha.-ethynyl-, carbamate;CS-0232220;EN300-1266214;Q27293733;Z1198155485

Chemical Property of Carfimate

Chemical Property:

• Vapor Pressure: 0.000322mmHg at 25°C
• Melting Point: 86-87°
• Refractive Index: 1.5460 (estimate)
• Boiling Point: 320.2°Cat760mmHg
• PKA: 12.77±0.50(Predicted)
• Flash Point: 165.2°C
• PSA: 53.31000
• Density: 1.192g/cm³
• LogP: 1.97000
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 175.063328530
• Heavy Atom Count: 13
• Complexity: 222

Purity/Quality:

99% ^*data from raw suppliers

(1-PHENYLPROP-2-YN-1-YL) CARBAMATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C#CC(C1=CC=CC=C1)OC(=O)N

Technology Process of Carfimate

There total 6 articles about Carfimate 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:

1-Phenyl-2-propyn-1-ol (4187-87-5) + phenyl chloroformate (1885-14-9) → Carbamidsaeure-(1-phenyl-propin-(2)-ylester) (3567-38-2)

Guidance literature:

Multistep reaction; (i) Py, CH₂Cl₂, (ii) liq. NH₃;

DOI:10.1021/jm00313a008

Reference yield:

1-Phenyl-2-propyn-1-ol (4187-87-5) → carbamic acid-((R)-1-phenyl-prop-2-ynyl ester) (3567-38-2)

Guidance literature:

Multi-step reaction with 2 steps

1: ueber das Cinchonin-Salz des 2-Carboxy-3-nitro-benzoyl-Derivats

2: CHCl₃; quinoline

With quinoline; chloroform;

Reference yield:

carbamic chloride (463-72-9) + (R)-1-phenyl-2-propyn-1-ol (4187-87-5,64599-56-0,64937-86-6,61317-73-5) → carbamic acid-((R)-1-phenyl-prop-2-ynyl ester) (3567-38-2)

Guidance literature:

With quinoline; chloroform;

upstream raw materials:

carbamic chloride

1-Phenyl-2-propyn-1-ol

phenyl chloroformate

potassium cyanate

Downstream raw materials:

carbamic acid 1-phenylallyl ester