Benzaldehyde-2,3,4,5,6-d5

Base Information

• Chemical Name: Benzaldehyde-2,3,4,5,6-d5
• CAS No.: 14132-51-5
• Molecular Formula: C7HD5O
• Molecular Weight: 111.084
• European Community (EC) Number: 693-258-4
• DSSTox Substance ID: DTXSID70457148
• Nikkaji Number: J379.773B
• Wikidata: Q82279883
• Mol file: 14132-51-5.mol

Synonyms:Benzaldehyde-2,3,4,5,6-d5;14132-51-5;2,3,4,5,6-pentadeuteriobenzaldehyde;Benzaldehyde-d5;Benzaldehyde D5;pentadeuterobenzaldehyde;SCHEMBL1330806;DTXSID70457148;MFCD00046149;AKOS015914542;CS-T-48561;Benzaldehyde-2,3,4,5,6-d5, 99 atom % D;A935334;J-007482

Chemical Property of Benzaldehyde-2,3,4,5,6-d5

Chemical Property:

• Vapor Pressure: 0.974mmHg at 25°C
• Melting Point: -26 °C(lit.)
• Refractive Index: n20/D 1.545(lit.)
• Boiling Point: 178.7 °C at 760 mmHg
• Flash Point: 62.8 °C
• PSA: 17.07000
• Density: 1.099 g/cm³
• LogP: 1.49910
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 111.073248540
• Heavy Atom Count: 8
• Complexity: 72.5

Purity/Quality:

98%,99%, ^*data from raw suppliers

Benzaldehyde-d5 ^*data from reagent suppliers

Safty Information:

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

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]

Technology Process of Benzaldehyde-2,3,4,5,6-d5

There total 16 articles about Benzaldehyde-2,3,4,5,6-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: 94.0%

<2,3,4,5,6-D5>-benzyl alcohol (68661-10-9) → 2,3,4,5,6-pentadeuteriobenzaldehyde (14132-51-5)

Guidance literature:

With pyridinium chlorochromate; In dichloromethane; for 2h; Ambient temperature;

Reference yield: 81.0%

Dichloromethyl methyl ether (4885-02-3) + benzene-d6 (1076-43-3) → 2,3,4,5,6-pentadeuteriobenzaldehyde (14132-51-5)

Guidance literature:

Dichloromethyl methyl ether; benzene-d6; With titanium tetrachloride; In dichloromethane; at 0 - 20 ℃;

With water; In dichloromethane; Cooling with ice;

DOI:10.1111/j.1751-1097.2008.00304.x

Reference yield: 62.0%

formic acid (64-18-6) + d5-iodobenzene (7379-67-1) → 2,3,4,5,6-pentadeuteriobenzaldehyde (14132-51-5)

Guidance literature:

With palladium diacetate; acetic anhydride; triethylamine; tricyclohexylphosphine; In N,N-dimethyl-formamide; at 85 ℃; for 7h; Inert atmosphere;

DOI:10.1002/anie.201710049

upstream raw materials:

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

benzene-d6

N,N-dimethyl-formamide

phenylmagnesium bromide-d5

Downstream raw materials:

Benzaldehyd-propylimid

trans-3,5-bis-(methoxycarbonyl)-4-pentadeuteriophenyl-2-isoxazoline-2-oxide

benzal-2,3,4,5,6-d₅-acetophenone-2,3,4,5,6-d₅

styrene-2,3,4,5,6-d⁵