Benzaldehyde-d6

Base Information

• Chemical Name: Benzaldehyde-d6
• CAS No.: 17901-93-8
• Molecular Formula: C7D6 O
• Molecular Weight: 112.076
• European Community (EC) Number: 686-073-5
• DSSTox Substance ID: DTXSID40514616
• Nikkaji Number: J384.811F
• Wikidata: Q82375053
• Mol file: 17901-93-8.mol

Synonyms:Benzaldehyde-d6;17901-93-8;deuterio-(2,3,4,5,6-pentadeuteriophenyl)methanone;SCHEMBL1331284;Benzaldehyde-d6 98 atom % D;(formyl-~2~H_6_)Benzaldehyde;Benzaldehyde-d6, 98 atom % D;DTXSID40514616;AKOS015889552;A935333

Chemical Property of Benzaldehyde-d6

Chemical Property:

• Vapor Pressure: 0.974mmHg at 25°C
• Melting Point: −26 °C(lit.)
• Refractive Index: n20/D 1.545(lit.)
• Boiling Point: 178-179 °C(lit.)
• Flash Point: 145 °F
• PSA: 17.07000
• Density: 1.094 g/mL at 25 °C
• LogP: 1.49910
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 112.079525286
• Heavy Atom Count: 8
• Complexity: 72.5

Purity/Quality:

99%, ^*data from raw suppliers

Benzaldehyde-d5 ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 22-36/37/38-40-42/43
• Safety Statements: 26-36-24

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C=O
• Isomeric SMILES: [2H]C1=C(C(=C(C(=C1[2H])[2H])C(=O)[2H])[2H])[2H]
• Uses: BENZALDEHYDE-2,3,4,5,6-D5 is used as an internal standard for the quantification of Benzaldehyde by GC- or LC-mass spectrometry.

Technology Process of Benzaldehyde-d6

There total 15 articles about Benzaldehyde-d6 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: 91.0%

(2)H8-toluene (2037-26-5) → benzaldehyde-d6 (17901-93-8)

Guidance literature:

With ammonium cerium(IV) nitrate; nitric acid; at 80 ℃; for 2.5h;

DOI:10.1002/jlcr.1524

Reference yield: 50.0%

benzyl alcohol-d7 (71258-23-6) → benzaldehyde-d6 (17901-93-8)

Guidance literature:

With manganese(IV) oxide; In dichloromethane; at 20 ℃; for 24h;

DOI:10.1023/B:JOEC.0000006369.26490.c6

Reference yield: 40.0%

benzylidene diacetate-d6 + acetic anhydride (108-24-7) + acetic acid (64-19-7,77671-22-8) → benzaldehyde-d6 (17901-93-8)

Guidance literature:

With sulfuric acid; In ethanol; for 0.5h; Reflux;

upstream raw materials:

⁽²⁾H₈-toluene

benzene-d6

N,N-dimethyl-formamide

benzyl alcohol-d7

Downstream raw materials:

benzyl alcohol-d7

methyl [2,3,4,5,6 -²H₅]benzoate

C₁₄⁽²⁾H₁₅N

C₂₁⁽²⁾H₁₄H₉ON

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