Phenylacetylene-d6

Base Information

• Chemical Name: Phenylacetylene-d6
• CAS No.: 25837-47-2
• Molecular Formula: C₈H₆
• Molecular Weight: 108.088
• European Community (EC) Number: 687-121-8
• DSSTox Substance ID: DTXSID90584102
• Nikkaji Number: J1.895.028F
• Wikidata: Q82475734
• Mol file: 25837-47-2.mol

Synonyms:Phenylacetylene-d6;25837-47-2;1,2,3,4,5-pentadeuterio-6-(2-deuterioethynyl)benzene;1-(Ethynyl-d)benzene-2,3,4,5,6-d5;Ethynylbenzene-d6;DTXSID90584102;Benzene-D5,ethynyl-d-(8ci,9ci);Phenylacetylene-d6, 95 atom % D;HY-W394282;1-(~2~H)Ethynyl(~2~H_5_)benzene;CS-0505992;D98999;J-016147

Chemical Property of Phenylacetylene-d6

Chemical Property:

• Refractive Index: n20/D 1.457(lit.)
• Boiling Point: 142-144 °C(lit.)
• Flash Point: 88 °F
• PSA: 0.00000
• Density: 0.984 g/mL at 25 °C(lit.)
• LogP: 1.66790
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 108.0846106671
• Heavy Atom Count: 8
• Complexity: 98.5

Purity/Quality:

98%min ^*data from raw suppliers

Phenylacetylene-d6 95 atom % D ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 10-36/37/38-40-65-36/38
• Safety Statements: 16-26-36/37/39-45-62-36-23

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C#CC1=CC=CC=C1
• Isomeric SMILES: [2H]C#CC1=C(C(=C(C(=C1[2H])[2H])[2H])[2H])[2H]
• Uses: Phenylacetylene-d6 (CAS# 25837-47-2) is a useful isotopically labeled research compound.

Technology Process of Phenylacetylene-d6

There total 3 articles about Phenylacetylene-d6 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: 60.0%

C6CCCl3(2)H7 → ethynylbenzene-D5 (25837-46-1) + phenylacetylene-d6 (25837-47-2)

Guidance literature:

C₆CCCl₃⁽²⁾H₇; With chromium dichloride; triethylamine; In tetrahydrofuran; at 20 ℃; Inert atmosphere;

at 20 ℃; Mechanism; Inert atmosphere; Acidic aq. solution;

DOI:10.1002/ejoc.200901476

Reference yield:

ethynylbenzene-D5 (25837-46-1) → phenylacetylene-d6 (25837-47-2)

Guidance literature:

With deuteriated sodium hydroxide; water-d2; for 24h; Ambient temperature;

DOI:10.1021/j100290a031

Reference yield:

→ phenylacetylene-d6 (25837-47-2)

Guidance literature:

ringdeuterierte Verb. (ii), BuLi, D2O;

DOI:10.1021/ic50106a014

upstream raw materials:

ethynylbenzene-D5

Downstream raw materials:

trans-[Cr(1,4,8,11-tetraazacyclotetradecane)(CCC₆D₅)2]OTf