Benzoic acid-d

Base Information

• Chemical Name: Benzoic acid-d
• CAS No.: 406679-59-2
• Molecular Formula: C7H6O2
• Molecular Weight: 122.12134
• European Community (EC) Number: 690-600-4
• DSSTox Substance ID: DTXSID40514712
• Nikkaji Number: J1.249.712A
• Wikidata: Q82375211
• Mol file: 406679-59-2.mol

Synonyms:Benzoic acid-d;deuterio benzoate;406679-59-2;1005-01-2;(O-~2~H)Benzoic acid;benzoic acid-d1;Benzoic acid-d, 98 atom % D;DTXSID40514712

Chemical Property of Benzoic acid-d

Chemical Property:

• Melting Point: 121-125°C (lit.)
• Boiling Point: 249°C(lit.)
• PSA: 37.30000
• LogP: 1.38480
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 123.043056176
• Heavy Atom Count: 9
• Complexity: 104

Purity/Quality:

98% atom D ^*data from raw suppliers

Benzoic acid-d 98 atom % D ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 22-36
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C(=O)O
• Isomeric SMILES: [2H]OC(=O)C1=CC=CC=C1

Technology Process of Benzoic acid-d

There total 16 articles about Benzoic acid-d 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: 80.0%

benzoic acid anhydride (93-97-0) → benzoic-acid-d1 (1005-01-2,406679-59-2)

Guidance literature:

With water-d2; at 100 - 110 ℃; for 72h;

DOI:10.1016/S0022-2860(98)00675-9

Reference yield: 66.0%

benzoic acid (65-85-0,8013-63-6) → benzoic-acid-d1 (1005-01-2,406679-59-2)

Guidance literature:

With deuteromethanol; at 20 ℃; for 0.5h;

DOI:10.1002/jlcr.3231

Reference yield: 30.0%

d4-1,2-ethanediol dibenzoate → benzoic-acid-d1 (1005-01-2,406679-59-2)

Guidance literature:

With 5 mol % of carbon supported MoO₂; In neat (no solvent); at 220 ℃; for 16h; under 760.051 Torr; Inert atmosphere;

DOI:10.1002/anie.202007423

upstream raw materials:

benzoyl chloride

benzoic acid anhydride

benzoic acid

Benzaldehyde-d

Downstream raw materials:

[²H₃]methyl benzoate

4-bromobenzyl benzoate