Benzyl-2,3,4,5,6-d5 Alcohol

Base Information

• Chemical Name: Benzyl-2,3,4,5,6-d5 Alcohol
• CAS No.: 68661-10-9
• Molecular Formula: C6D5CH2OH
• Molecular Weight: 113.1
• European Community (EC) Number: 685-179-9
• DSSTox Substance ID: DTXSID70583613
• Nikkaji Number: J616.832I
• Wikidata: Q82475208
• Mol file: 68661-10-9.mol

Synonyms:2,3,4,5,6-d5 benzyl alcohol;benzyl-2,3,4,5,6-d5;[2,3,4,5,6-2H5]benzyl alcohol;pentadeuteriophenyl-methanol;2,3,4,5,6-Pentadeuteriobenzylalkohol;benzyl alcohol-2,3,4,5,6-d5;Benzyl-2,3,4,5,6-d5 alcohol;

Chemical Property of Benzyl-2,3,4,5,6-d5 Alcohol

Chemical Property:

• Melting Point: -16--13oC(lit.)
• Refractive Index: n20/D 1.539(lit.)
• Boiling Point: 203-205oC(lit.)
• Flash Point: 213 °F
• PSA: 20.23000
• Density: 1.094 g/mL at 25oC
• LogP: 1.17890
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 113.088898604
• Heavy Atom Count: 8
• Complexity: 55.4

Purity/Quality:

99%, ^*data from raw suppliers

Benzyl-2,3,4,5,6-d5 alcohol ^*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]C1=C(C(=C(C(=C1[2H])[2H])CO)[2H])[2H]
• Uses: Benzyl-2,3,4,5,6-D5 Alcohol is an isotopically labeled analog of Benzyl Alcohol (T536635), which is used in the synthesis of Cephalosporolide B as a versatile biomimetic synthetic precursor for chemical synthesis of other cephalosporides.

Technology Process of Benzyl-2,3,4,5,6-d5 Alcohol

There total 7 articles about Benzyl-2,3,4,5,6-d5 Alcohol 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: 67.9%

2,3,4,5,6-pentadeuteriotoluene (1603-99-2) → 2,3,5,6-d4-p-cresol (2876-03-1) + <2,3,4,5,6-D5>-benzyl alcohol (68661-10-9) + 2,3,4,6-tetradeuterio-5-methyl-phenol (3647-01-6) + 2,3,4,5-tetradeuterio-6-methyl-phenol (3646-99-9)

Guidance literature:

Product distribution; rat liver cytochrome P-450;

DOI:10.1021/jo00300a010

Reference yield: 62.0%

formaldehyd (50-00-0,30525-89-4,61233-19-0) + bromobenzene-d5 (4165-57-5) → <2,3,4,5,6-D5>-benzyl alcohol (68661-10-9)

Guidance literature:

bromobenzene-d5; With magnesium; In diethyl ether;

formaldehyd; In diethyl ether; for 3h; Reflux;

DOI:10.1039/b909133e

Reference yield:

bromobenzene-d5 (4165-57-5) → <2,3,4,5,6-D5>-benzyl alcohol (68661-10-9)

Guidance literature:

Multi-step reaction with 2 steps

1: Mg

2: borane

With borane; magnesium;

DOI:10.1246/bcsj.75.127

upstream raw materials:

formaldehyd

bromobenzene-d5

2,3,4,5,6-pentadeuteriotoluene

methyl [2,3,4,5,6 -²H₅]benzoate

Downstream raw materials:

4-hydroxy(2,3,5,6-²H₄)benzaldehyde

2,3,4,5,6-pentadeuteriobenzaldehyde

2,4,6,7-tetradeutero-p-anisaldehyde

benzoic acid-2,3,4,5,6-d5

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