Toluene-d3

Base Information

• Chemical Name: Toluene-d3
• CAS No.: 1124-18-1
• Molecular Formula: C7H5 D3
• Molecular Weight: 95.1167
• European Community (EC) Number: 664-088-8
• DSSTox Substance ID: DTXSID60920750
• Nikkaji Number: J336.914E
• Wikidata: Q82893436
• Mol file: 1124-18-1.mol

Synonyms:1124-18-1;Toluene-d3;trideuteriomethylbenzene;Methyl-d3-benzene;TOLUENE (METHYL-D3);TOLUENE-METHYL-D3;Benzene, trideureromethyl-;Benzene, methyl-d3-;trideuterotoluol;Toluene(methyl-d3);(~2~H_3_)Methylbenzene;C6H5CD3;Toluene-alpha, alpha, alpha-d3;DTXSID60920750;YXFVVABEGXRONW-FIBGUPNXSA-N;Toluene- alpha , alpha , alpha -d3;Toluene-alpha, alpha, alpha-d3, 99 atom % D;J-002770

Chemical Property of Toluene-d3

Chemical Property:

• Vapor Pressure: 27.7mmHg at 25°C
• Melting Point: -93oC(lit.)
• Refractive Index: n20/D 1.496(lit.)
• Boiling Point: 110.6°Cat760mmHg
• Flash Point: 10°C
• PSA: 0.00000
• Density: 0.9g/cm³
• LogP: 1.99500
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 95.0814304930
• Heavy Atom Count: 7
• Complexity: 42

Purity/Quality:

99% ^*data from raw suppliers

Toluene-α, α, α-d3 99 atom % D ^*data from reagent suppliers

Safty Information:

• Pictogram(s): F,Xn
• Hazard Codes: F,Xn
• Statements: 11-38-48/20-63-65-67
• Safety Statements: 36/37-46-62

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1=CC=CC=C1
• Isomeric SMILES: [2H]C([2H])([2H])C1=CC=CC=C1

Technology Process of Toluene-d3

There total 28 articles about Toluene-d3 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: 90.0%

benzonitrile (100-47-0) → toluene-d3 (1124-18-1)

Guidance literature:

With palladium on activated charcoal; deuterium; In hexane; water-d2; at 100 ℃; for 24h; under 15001.5 Torr; Solvent; Pressure; Reagent/catalyst; Temperature;

Reference yield: 80.0%

iodomethane-d3 (865-50-9) + phenyllithium (591-51-5) → toluene-d3 (1124-18-1)

Guidance literature:

In diethyl ether; for 0.5h; Ambient temperature; 0.5 h, reflux;

DOI:10.1016/S0040-4020(01)96645-1

Reference yield: 77.0%

anthranilic acid amide (28144-70-9,88-68-6) + benzyl alcohol (100-51-6,185532-71-2) → 2-phenyl-4(3H)-quinazolinone (1022-45-3) + toluene-d3 (1124-18-1)

Guidance literature:

With palladium diacetate; sodium 3-(diphenylphosphanyl)benzenesulfonate; acetic acid; In water-d2; at 100 ℃; for 16h; Sealed tube; Heating;

DOI:10.1002/adsc.202100535

upstream raw materials:

1,1-dideuteriophenylmethanol

Trideutero-methylbromid

phenyllithium

deuteroacetic acid

Downstream raw materials:

1-(4-(methyl-d3)phenyl)ethan-1-one

4-trideuteriomethyl-benzophenone

benzyl α-d2 radical

[1',1'-2H₂]benzyl bromide

Refernces

• 1、 Renaud,Leitch. "-". . p. 98,101. Retrieved 1956.
• 2、 Hoigne,Gaeumann. "". . p. 260,261,262. Retrieved 1964.
• 3、 Johnstone, Robert A. W.,Price, Peter J.. "METAL-ASSISTED REACTIONS. PART 16. INVESTIGATION OF MECHANISMS OF HETEROGENEOUS LIQUID PHASE CATALYTIC TRANSFER HYDROGENOLYSIS THROUGH DEUTERIUM-LABELLING.". . p. 2493 - 2502. Retrieved 1985.
• 4、 Schubert, David M.,Bandman, Marc A.,Rees Jr., William S.,Knobler, Carolyn B.,Lu, Paul,Nam, Wonwoo,Hawthorne, M. Frederick. "Synthesis of group 13 element metallacarboranes and related structure-reactivity correlations". . p. 2046 - 2061. Retrieved 1990.
• 5、 McAllister, Mairi I.,Boulho, Cédric,Gilpin, Lauren F.,McMillan, Liam,Brennan, Colin,Lennon, David. "Hydrogenation of Benzonitrile over Supported Pd Catalysts: Kinetic and Mechanistic Insight". . p. 977 - 989. Retrieved 2019/04/25.
• 6、 Larsen, Daniel B.,Petersen, Allan R.,Dethlefsen, Johannes R.,Teshome, Ayele,Fristrup, Peter. "Mechanistic Investigation of Molybdate-Catalysed Transfer Hydrodeoxygenation". supporting information. p. 16621 - 16631. Retrieved 2016/11/09.