Benzeneethanol-d5

Base Information

• Chemical Name: Benzeneethanol-d5
• CAS No.: 35845-63-7
• Molecular Formula: C8H5D5O
• Molecular Weight: 127.127
• European Community (EC) Number: 808-950-5
• DSSTox Substance ID: DTXSID40470349
• Mol file: 35845-63-7.mol

Synonyms:Benzeneethanol-d5;35845-63-7;Phenethyl Alcohol-d5;2-Phenylethanol-d5;2-PHENYL-D5-ETHANOL;2-(2,3,4,5,6-pentadeuteriophenyl)ethanol;2-(Phenyl-d5)ethan-1-ol;DTXSID40470349;HY-B1290S2;CS-0572636;D99601;A935648;2-Phenyl-d5-ethanol, 98 atom % D, 98% (CP)

Chemical Property of Benzeneethanol-d5

Chemical Property:

• Boiling Point: 218.199 °C at 760 mmHg
• Flash Point: 98.432 °C
• Density: 1.062 g/cm³
• Storage Temp.: Refrigerator
• Solubility.: Chloroform (Slightly), DMSO (Sparingly), Methanol (Slightly)
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 127.104548668
• Heavy Atom Count: 9
• Complexity: 65

Purity/Quality:

99% ^*data from raw suppliers

Phenethyl Alcohol-d5 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CCO
• Isomeric SMILES: [2H]C1=C(C(=C(C(=C1[2H])[2H])CCO)[2H])[2H]
• Uses: Phenethyl Alcohol-d5 (cas# 35845-63-7) is a compound useful in organic synthesis.

Technology Process of Benzeneethanol-d5

There total 6 articles about Benzeneethanol-d5 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: 99.0%

oxirane (75-21-8,99932-75-9) + bromobenzene-d5 (4165-57-5) → [phenyl-2H5]phenylethyl alcohol (35845-63-7)

Guidance literature:

bromobenzene-d5; With iodine; magnesium; In tetrahydrofuran; for 4h; Heating;

oxirane; In tetrahydrofuran; at 20 ℃;

DOI:10.1002/jlcr.1004

Reference yield:

benzene-d6 (1076-43-3) → [phenyl-2H5]phenylethyl alcohol (35845-63-7)

Guidance literature:

Multi-step reaction with 2 steps

1: bromine; iron

2: magnesium ribbon / diethyl ether

With bromine; iron; magnesium; In diethyl ether; 1: Bromination / 2: Metallation / 2: Substitution;

DOI:10.1016/S1386-1425(99)00128-6

Reference yield:

bromobenzene-d5 (4165-57-5) + acetaldehyde (75-07-0,9002-91-9) → [phenyl-2H5]phenylethyl alcohol (35845-63-7)

Guidance literature:

bromobenzene-d5; With magnesium; In diethyl ether;

acetaldehyde;

DOI:10.1016/S1386-1425(99)00128-6

upstream raw materials:

oxirane

phenylmagnesium bromide-d5

phenylacetic acid

bromobenzene-d5

Downstream raw materials:

styrene-2,3,4,5,6-d⁵

phenyl-d5 acetic chloride

²H₅-phenylacetic acid

the d5-phenyl ring labelled 3-phenylpropanoic acid

Refernces

• 1、 Gu, Linghui,He, Meicui,Ma, Wenbo,Tan, Yuqiang,Wang, Yang,Wang, Yuchi,Zhang, Chunran. "Palladium-Catalyzed Distal C?H Selenylation of 2-Aryl Acetamides with Diselenides and Selenyl Chlorides". supporting information. p. 5708 - 5715. Retrieved 2020/12/01.
• 2、 Morrison, John J.,Botting, Nigel P.. "The synthesis of [phenyl-2H5]gluconasturtiin and its metabolites for metabolic studies". . p. 897 - 907. Retrieved 2007/10/03.