1-Phenyl-1-butyne

Base Information

• Chemical Name: 1-Phenyl-1-butyne
• CAS No.: 622-76-4
• Molecular Formula: C10H10
• Molecular Weight: 130.189
• Hs Code.: 2902909090
• European Community (EC) Number: 210-752-3
• DSSTox Substance ID: DTXSID30211243
• Nikkaji Number: J79.758H
• Wikidata: Q83086102
• Mol file: 622-76-4.mol

Synonyms:1-Phenyl-1-butyne;622-76-4;1-Butynylbenzene;but-1-ynylbenzene;Benzene, 1-butynyl-;1-Butyne, 1-phenyl-;1-(But-1-ynyl)benzene;EINECS 210-752-3;1-Ethyl-2-phenylacetylene;MFCD00039945;1-Phenyl-1-butyne--d5;phenylbutyne;Ethylphenylacetylene;Phenylethylacetylene;benzene,1-butynyl-;but-1-ynyl-benzene;Ethyl phenyl acetylene;1-Phenyl-1-butyne, 99%;DTXSID30211243;AKOS015888298;83585-27-7;BS-51247;SY049474;CS-0204226;FT-0608218;P0357;D91952;J-802041

Chemical Property of 1-Phenyl-1-butyne

Chemical Property:

• Appearance/Colour: Clear colorless liquid
• Vapor Pressure: 0.428mmHg at 25°C
• Refractive Index: n20/D 1.551(lit.)
• Boiling Point: 73-75 °C4 mm Hg(lit.)
• Flash Point: 156 °F
• PSA: 0.00000
• Density: 0.916 g/mL at 25 °C(lit.)
• LogP: 2.44810
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 130.078250319
• Heavy Atom Count: 10
• Complexity: 138

Purity/Quality:

98% ^*data from raw suppliers

1-Phenyl-1-butyne ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCC#CC1=CC=CC=C1
• Uses: 1-Phenyl-1-butyne was used to investigate the liquid-phase stereoselective hydrogenation of phenyl alkyl acetylenics at 298K and atmospheric pressure on Pd-supported catalysts.

Technology Process of 1-Phenyl-1-butyne

There total 69 articles about 1-Phenyl-1-butyne 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: 96.0%

1-Phenylprop-1-yne (673-32-5) + hex-3-yne (928-49-4) → 1-phenyl-1-butyne (622-76-4,83585-27-7)

Guidance literature:

With hexacarbonyl molybdenum; 2-fluorophenol; In chlorobenzene; for 1h; Heating;

DOI:10.1021/jo049158i

Reference yield: 95.0%

Bis(phenylethynyl)magnesium (6928-78-5) + ethyl iodide (75-03-6) → 1-phenyl-1-butyne (622-76-4,83585-27-7)

Guidance literature:

With triphenylphosphine; bis(acetylacetonate)nickel(II); In tetrahydrofuran; at 40 ℃; for 4h;

DOI:10.1007/BF00958338

Reference yield: 95.0%

propiophenone (495-40-9) → 1-phenyl-1-butyne (622-76-4,83585-27-7)

Guidance literature:

With Nonafluorobutanesulfonyl fluoride; tert-butylimino-tri(pyrrolidino)phosphorane; In N,N-dimethyl-formamide; at -10 - 20 ℃;

DOI:10.1055/s-0028-1087919

upstream raw materials:

phenylethynylmagnesium bromide

diethyl sulfate

diethyl ether

(phenylethynyl)sodium

Downstream raw materials:

(E)-(1,2-diiodobut-1-en-1-yl)benzene

acetic acid-(1-ethyl-2-phenyl-vinyl ester)

methyl 2-phenylbutanoate

1-(10,11-Dihydro-dibenzo[a,d]cyclohepten-5-ylidene)-1-phenyl-butan-2-one

Refernces

• 1、 Brummond, Kay M.,Gesenberg, Kirsten Dilzer,Kent, Joseph L.,Kerekes, Angela D.. "A new method for the preparation of alkynes from vinyl triflates". . p. 8613 - 8616. Retrieved 1998.
• 2、 Berger, Kathleen J.,Driscoll, Julia L.,Yuan, Mingbin,Dherange, Balu D.,Gutierrez, Osvaldo,Levin, Mark D.. "Direct Deamination of Primary Amines via Isodiazene Intermediates". supporting information. p. 17366 - 17373. Retrieved 2021/11/04.
• 3、 Lu, Xiao-Yu,Liu, Chuang-Chuang,Jiang, Run-Chuang,Yan, Lu-Yu,Liu, Qi-Le,Wang, Qing-Qing,Li, Jia-Mei. "Synthesis of trisubstituted alkenes by Ni-catalyzed hydroalkylation of internal alkynes with cycloketone oxime esters". supporting information. p. 14191 - 14194. Retrieved 2020/11/24.