Phenylacetylene-d

Base Information

• Chemical Name: Phenylacetylene-d
• CAS No.: 3240-11-7
• Molecular Formula: C8H5 D
• Molecular Weight: 103.128
• European Community (EC) Number: 686-003-3
• DSSTox Substance ID: DTXSID00480101
• Nikkaji Number: J1.056.399B
• Mol file: 3240-11-7.mol

Synonyms:Phenylacetylene-d;2-deuterioethynylbenzene;3240-11-7;(Ethynyl-d)benzene;phenylacetylene d;Ethynyl-2-d-benzene;DTXSID00480101;Phenylacetylene-d, 99 atom % D;J-018726

Chemical Property of Phenylacetylene-d

Chemical Property:

• Refractive Index: n20/D 1.548(lit.)
• Boiling Point: 142-144 °C(lit.)
• Flash Point: 88 °F
• PSA: 0.00000
• Density: 0.939 g/mL at 25 °C
• LogP: 1.66790
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 103.0532269373
• Heavy Atom Count: 8
• Complexity: 98.5

Purity/Quality:

99% ^*data from raw suppliers

Ethynyl-2-d-benzene ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 10-36/37/38-40-65
• Safety Statements: 16-26-36/37/39-45

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C#CC1=CC=CC=C1
• Isomeric SMILES: [2H]C#CC1=CC=CC=C1
• Uses: Ethynyl-2-d-benzene is a useful labeled building block for organic synthesis.

Technology Process of Phenylacetylene-d

There total 21 articles about Phenylacetylene-d 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: 100.0%

phenylacetylene (536-74-3) → Phenylacetylene-d1 (3240-11-7)

Guidance literature:

phenylacetylene; With n-butyllithium; In tetrahydrofuran; hexane; at -78 - 20 ℃; for 0.5h; Inert atmosphere; Schlenk technique;

With water-d2; In tetrahydrofuran; hexane; Inert atmosphere; Schlenk technique;

DOI:10.1021/jacs.0c07951

Reference yield: 94.0%

Benzaldehyde-d (3592-47-0) + C8H21N4PSi (145397-30-4) → α-d-α-trimethylsilyloxybenzyl-N,N,N',N'-tetramethylphosphondiamide + Phenylacetylene-d1 (3240-11-7)

Guidance literature:

In pentane; at 20 ℃; for 0.166667h;

DOI:10.1021/jo060663k

Reference yield: 87.0%

water-d2 (7789-20-0) + phenylacetylene (536-74-3) → Phenylacetylene-d1 (3240-11-7)

Guidance literature:

phenylacetylene; With n-butyllithium; In diethyl ether; at 0 ℃; for 1h;

water-d2; In diethyl ether;

DOI:10.1246/bcsj.20130295

upstream raw materials:

methyl magnesium iodide

phenylacetylene

phenylytterbium iodide

methanol

Downstream raw materials:

3,3-dichloro-1-deuterio-4,4-difluoro-2-phenyl-cyclobutene

β-deuterio-β-(triethylsilyl)styrene

(E)-(β-Deuterio-β-styryl)-trimethyl-silan

α,β-dideuterio-β-(triethylsilyl)styrene