Benzoic acid-13C7

Base Information

• Chemical Name: Benzoic acid-13C7
• CAS No.: 222412-89-7
• Molecular Formula: C7H6O2
• Molecular Weight: 129.18
• European Community (EC) Number: 694-268-1
• DSSTox Substance ID: DTXSID70584342
• Wikidata: Q82475990
• Mol file: 222412-89-7.mol

Synonyms:Benzoic acid-13C7;222412-89-7;(1,2,3,4,5,6-13C6)cyclohexatrienecarboxylic acid;DTXSID70584342;(carboxy-~13~C_7_)Benzoic acid;Benzoic acid-13C7, 99 atom % 13C;J-014604

Chemical Property of Benzoic acid-13C7

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: 129.06026328
• Heavy Atom Count: 9
• Complexity: 104

Purity/Quality:

99% atom 13C ^*data from raw suppliers

Benzoic acid-13C7 99 atom % ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 22-37/38-41-42/43
• Safety Statements: 22-26-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C(=O)O
• Isomeric SMILES: [13CH]1=[13CH][13CH]=[13C]([13CH]=[13CH]1)[13C](=O)O

Technology Process of Benzoic acid-13C7

There total 1 articles about Benzoic acid-13C7 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:

carbon dioxide (1111-72-4) + bromobenzene-1,2,3,4,5,6-13C6 (112630-77-0,287399-23-9) → [13C7]benzoic acid (222412-89-7,170703-36-3)

Guidance literature:

bromobenzene-1,2,3,4,5,6-¹³C₆; With n-butyllithium; In tetrahydrofuran; hexane; at -70 ℃;

carbon dioxide; In tetrahydrofuran; hexane; at -70 - 20 ℃;

DOI:10.1002/(SICI)1099-1344(199902)42:2<135::AID-JLCR175>3.0.CO;2-M

upstream raw materials:

carbon dioxide

bromobenzene-1,2,3,4,5,6-¹³C₆