Benzoic-1-13C acid

Base Information

• Chemical Name: Benzoic-1-13C acid
• CAS No.: 55320-26-8
• Molecular Formula: C7H6O2
• Molecular Weight: 123.13
• European Community (EC) Number: 693-061-3
• DSSTox Substance ID: DTXSID00514713
• Nikkaji Number: J1.913.722H
• Wikidata: Q82375212
• Mol file: 55320-26-8.mol

Synonyms:Benzoic-1-13C acid;55320-26-8;(113C)cyclohexatrienecarboxylic acid;Benzoic-1-13cacid;starbld0016547;(1-~13~C)Benzoic acid;DTXSID00514713;AKOS015889226;Benzoic-1-13C acid, 99 atom % 13C

Chemical Property of Benzoic-1-13C acid

Chemical Property:

• Melting Point: 121-125 °C(lit.)
• Boiling Point: 249 °C(lit.)
• Flash Point: 121°C
• 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: 123.040134265
• Heavy Atom Count: 9
• Complexity: 104

Purity/Quality:

99% atom 13C ^*data from raw suppliers

BENZOIC-1-13C ACID 95.00% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 22-37/38-41-42/43-36/38
• Safety Statements: 22-26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C(=O)O
• Isomeric SMILES: C1=CC=[13C](C=C1)C(=O)O

Technology Process of Benzoic-1-13C acid

There total 1 articles about Benzoic-1-13C acid 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:

→ benzoic-1-13C acid (55320-26-8)

Guidance literature:

Toluol-1-13C, KMnO4;

Reference yield:

benzoic-1-13C acid (55320-26-8) → C6(13)CH6O3

Guidance literature:

With methanesulfonic acid; dihydrogen peroxide; In water; at 20 ℃;

DOI:10.1021/jo060730a

Reference yield:

benzoic-1-13C acid (55320-26-8) + thallium(III) trifluoroacetate → C6(13)CH5O2(1-)*Tl(3+)*2C2F3O2(1-)

Guidance literature:

In trifluoroacetic acid; at 73 ℃; for 24h;

DOI:10.1021/jo5011087

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