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

Base Information

• Chemical Name: Benzyl-2,3,4,5,6-d5 chloride
• CAS No.: 68661-11-0
• Molecular Formula: C6D5CH2Cl
• Molecular Weight: 131.546
• European Community (EC) Number: 687-212-2
• DSSTox Substance ID: DTXSID30583856
• Wikidata: Q82475462
• Mol file: 68661-11-0.mol

Synonyms:68661-11-0;Benzyl-2,3,4,5,6-d5 chloride;1-(chloromethyl)-2,3,4,5,6-pentadeuteriobenzene;Benzyl-d5 Chloride;1-(chloromethyl)(2H5)benzene;1-(Chloromethyl)(~2~H_5_)benzene;95%,98atom%D;1-(chloromethyl)(?H?)benzene;SCHEMBL1330498;1-(Chloromethyl)(?H5)benzene;DTXSID30583856;KCXMKQUNVWSEMD-RALIUCGRSA-N;1-(chloromethyl)((2)H5)benzene;Benzyl-2,3,4,5,6-d? chloride;AKOS015913398;EK-0040;Benzyl-2,3,4,5,6-d5 chloride, 98 atom % D

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

Chemical Property:

• Melting Point: -43oC(lit.)
• Refractive Index: n20/D 1.538(lit.)
• Boiling Point: 177-181oC(lit.)
• Flash Point: 165 °F
• PSA: 0.00000
• Density: 1.144 g/mL at 25oC
• LogP: 2.42540
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 131.0550116
• Heavy Atom Count: 8
• Complexity: 55.4

Purity/Quality:

99% by CP; 98% atom D ^*data from raw suppliers

Benzyl-2,3,4,5,6-d5 chloride 98 atom % D ^*data from reagent suppliers

Safty Information:

• Hazard Codes: T
• Statements: 45-46-23/24/25-34
• Safety Statements: 53-23-26-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CCl
• Isomeric SMILES: [2H]C1=C(C(=C(C(=C1[2H])[2H])CCl)[2H])[2H]
• Uses: A labelled isotope of Benzyl Chloride.

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

There total 8 articles about Benzyl-2,3,4,5,6-d5 chloride 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: 67.0%

formaldehyd (50-00-0,30525-89-4,61233-19-0) + benzene-d6 (1076-43-3) → 5>Benzylchlorid (68661-11-0)

Guidance literature:

With hydrogenchloride; cetyltrimethylammonim bromide; sodium chloride; In water; at 80 ℃; for 4h;

DOI:10.1021/ol3006997

Reference yield: 67.0%

benzene-d6 (1076-43-3) → 5>Benzylchlorid (68661-11-0)

Guidance literature:

With hydrogenchloride; formaldehyd; cetyltrimethylammonim bromide; sodium chloride; In water; at 80 ℃; for 4h;

DOI:10.1002/adsc.201200447

Reference yield:

<2,3,4,5,6-D5>-benzyl alcohol (68661-10-9) → 5>Benzylchlorid (68661-11-0)

Guidance literature:

With thionyl chloride;

upstream raw materials:

<2,3,4,5,6-D5>-benzyl alcohol

1,3-di(phenyl-d5)-2-propanone

bromobenzene-d5

methyl [2,3,4,5,6 -²H₅]benzoate

Downstream raw materials:

2-5>Benzyl-3,3-dimethyl-1-5>phenyl-2-butanol

6-(p-tolylthiomethyl)benzene-1,2,3,4,5-d₅

C₁₈H₁₄⁽²⁾H₄O₂S

tetrabenzyltitanium-d20