Dideutero(phenyl)methanol

Base Information

• Chemical Name: Dideutero(phenyl)methanol
• CAS No.: 21175-64-4
• Molecular Formula: C7H6D2O
• Molecular Weight: 110.124
• European Community (EC) Number: 625-251-9
• DSSTox Substance ID: DTXSID40480286
• Nikkaji Number: J932.699E
• Wikidata: Q82314969
• Mol file: 21175-64-4.mol

Synonyms:21175-64-4;dideuterio(phenyl)methanol;dideutero(phenyl)methanol;phenylmethan-d2-ol;Benzyl alcohol-alpha,alpha-d2;Benzenemethan-d2-ol;phenyl(?H?)methanol;SCHEMBL1331213;DTXSID40480286;HY-W450789S;Benzyl alcohol- alpha , alpha -d2;AT24168;CS-0527157;Benzyl alcohol-alpha,alpha-d2, 98 atom % D;J-013903

Chemical Property of Dideutero(phenyl)methanol

Chemical Property:

• Appearance/Colour: Solid
• Melting Point: -16--13 °C(lit.)
• Refractive Index: n20/D 1.5388(lit.)
• Boiling Point: 203-205 °C(lit.)
• Flash Point: 101 °C
• PSA: 20.23000
• Density: 1.065 g/mL at 25 °C
• LogP: 1.17890
• Storage Temp.: Room Temperature
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 110.070068366
• Heavy Atom Count: 8
• Complexity: 55.4

Purity/Quality:

98%,99%, ^*data from raw suppliers

Benzyl alcohol-α,α-d2 98 atom % D ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 20/22
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CO
• Isomeric SMILES: [2H]C([2H])(C1=CC=CC=C1)O
• Uses: Benzyl-alpha,alpha-d2 Alcohol (CAS# 21175-64-4) is a useful isotopically labeled research compound.

Technology Process of Dideutero(phenyl)methanol

There total 25 articles about Dideutero(phenyl)methanol 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%

benzoic acid ethyl ester (93-89-0,99341-95-4) → 1,1-dideuteriophenylmethanol (21175-64-4)

Guidance literature:

With lithium aluminium deuteride; In tetrahydrofuran; at 0 ℃; for 12h; Reflux;

DOI:10.1039/c4cc05765a

Reference yield: 100.0%

benzoic acid (65-85-0,8013-63-6) → 1,1-dideuteriophenylmethanol (21175-64-4)

Guidance literature:

With lithium aluminium deuteride; In diethyl ether; at 0 - 20 ℃; for 2h;

DOI:10.1016/j.tetlet.2007.03.150

Reference yield: 96.0%

benzoic acid methyl ester (93-58-3,5705-52-2,80226-58-0) → 1,1-dideuteriophenylmethanol (21175-64-4)

Guidance literature:

With lithium aluminium deuteride; In tetrahydrofuran; at 0 - 20 ℃;

DOI:10.1021/ja306934b

upstream raw materials:

benzoic acid methyl ester

Benzaldehyde-d

benzoic acid ethyl ester

toluene-d3

Downstream raw materials:

toluene-d3

benzyl-d2 chloride

ethyl-(α,α-dideuterio-benzyl)-ether

4-nitro-benzoic acid-(α,α-dideuterio-benzyl ester)

Refernces

• 1、 Chung, Sung-Kee. "Mechanism of the Cannizzaro Reaction: Possible Involvement of Radical Intermediates". . p. 480 - 481. Retrieved 1982.
• 2、 McCormack,Orchin. "". . p. 127,133, 135. Retrieved 1977.
• 3、 Baskir, E. G.,Maltsev, A. K.,Korolev, V. A.,Khabashesku, V. N.,Nefedov, O. M.. "Generation and IR spectroscopic study of benzyl radical". . p. 1438 - 1440. Retrieved 1993.
• 4、 Wang, Dong,Liu, Wei,Hong, Yang,Tong, Xiaofeng. "Phosphine-Catalyzed (3 + 2) Annulation of δ-Acetoxy Allenoates with 2-Sulfonamidomalonate: Synthesis of Highly Substituted 3-Pyrrolines and Mechanistic Insight". . p. 5002 - 5006. Retrieved 2018.
• 5、 Shapley, Patricia A.,Zhang, Najie,Allen, Jana L.,Pool, Douglas H.,Liang, Hong-Chang. "Selective alcohol oxidation with molecular oxygen catalyzed by Os-Cr and Ru-Cr complexes". . p. 1079 - 1091. Retrieved 2000.
• 6、 Solladie-Cavallo, Ariette,Isarno, Thomas. "Unambiguous and rapid cis/trans assignment of aryl-carboxy disubstituted cyclopropanes using NMR". . p. 1579 - 1582. Retrieved 1999.
• 7、 Kallitsakis, Michael G.,Gioftsidou, Dimitra K.,Tzani, Marina A.,Angaridis, Panagiotis A.,Terzidis, Michael A.,Lykakis, Ioannis N.. "Selective C-H Allylic Oxygenation of Cycloalkenes and Terpenoids Photosensitized by [Cu(Xantphos)(neoc)]BF4". . p. 13503 - 13513. Retrieved 2021/09/13.
• 8、 -. "An α, α - dideuterium substituted benzyl alcohol compound. Deuterated drug and method for reducing deuteration of benzoate compound". Paragraph 0017-0018. . Retrieved 2021/09/08.