Benzyl-d7 alcohol

Base Information

• Chemical Name: Benzyl-d7 alcohol
• CAS No.: 71258-23-6
• Molecular Formula: C7H D7 O
• Molecular Weight: 115.084
• European Community (EC) Number: 693-095-9
• DSSTox Substance ID: DTXSID70583638
• Nikkaji Number: J1.493.316F
• Wikidata: Q82475233
• Mol file: 71258-23-6.mol

Synonyms:Benzyl-d7 alcohol;71258-23-6;BENZYL ALCOHOL-D7;Benzyl alcohol - d7;dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methanol;DTXSID70583638;WVDDGKGOMKODPV-XZJKGWKKSA-N;HY-B0892S1;Benzyl-d7 alcohol, 98 atom % D;AKOS015889187;(~2~H_5_)Phenyl(~2~H_2_)methanol;CS-0226376;D99319

Chemical Property of Benzyl-d7 alcohol

Chemical Property:

• Melting Point: -16--13 °C(lit.)
• Refractive Index: n20/D 1.537(lit.)
• Boiling Point: 203-205 °C(lit.)
• Flash Point: 213 °F
• PSA: 20.23000
• Density: 1.113 g/mL at 25 °C
• LogP: 1.17890
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 115.101452096
• Heavy Atom Count: 8
• Complexity: 55.4

Purity/Quality:

95% by HPLC; 98% atom D ^*data from raw suppliers

Benzyl-d7 alcohol ^*data from reagent suppliers

Safty Information:

• 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])C([2H])([2H])O)[2H])[2H]

Technology Process of Benzyl-d7 alcohol

There total 13 articles about Benzyl-d7 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: 99.5%

benzoic acid-2,3,4,5,6-d5 (1079-02-3) → benzyl alcohol-d7 (71258-23-6)

Guidance literature:

With lithium aluminium deuteride; In diethyl ether; for 0.25h;

DOI:10.1023/B:JOEC.0000006369.26490.c6

Reference yield: 56.0%

perdeuteriobenzyl bromide (35656-93-0) → benzyl alcohol-d7 (71258-23-6)

Guidance literature:

With water; calcium carbonate; In 1,4-dioxane; for 8h; Heating;

DOI:10.1016/S0957-4166(00)00321-9

Reference yield: 19.6%

(2)H8-toluene (2037-26-5) → C7H(2)H7O (202325-52-8) + C7H(2)H7O (202325-51-7) + benzyl alcohol-d7 (71258-23-6) + (2)H7-o-cresol (202325-50-6)

Guidance literature:

Product distribution; rat liver cytochrome P-450;

DOI:10.1021/jo00300a010

upstream raw materials:

benzophenone

⁽²⁾H₈-toluene

methyl [2,3,4,5,6 -²H₅]benzoate

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

Downstream raw materials:

benzyl chloride-d7

benzaldehyde-d6

N-hydroxyphthalimide

C₂₁H₁₄⁽²⁾H₇NO₅

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