BENZOIC ACID-ALPHA-13C

Base Information

• Chemical Name: BENZOIC ACID-ALPHA-13C
• CAS No.: 3880-99-7
• Molecular Formula: C7H6 O2
• Molecular Weight: 123.112
• European Community (EC) Number: 624-437-7
• DSSTox Substance ID: DTXSID80274646
• Nikkaji Number: J308.100A
• Wikidata: Q82004055
• Mol file: 3880-99-7.mol

Synonyms:Benzoic-1'-13C acid

Chemical Property of BENZOIC ACID-ALPHA-13C

Chemical Property:

• Melting Point: 121-125 °C(lit.)
• Boiling Point: 249 °C(lit.)
• Flash Point: °C
• PSA: 37.30000
• Density: 1.197g/cm³
• LogP: 1.38480
• Storage Temp.: Room Temperature
• Solubility.: Ethanol (Slightly), Methanol (Slightly)
• 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:

98% ^*data from raw suppliers

Benzoic-13CAcid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 22-37/38-41-42/43
• 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=C(C=C1)[13C](=O)O

Technology Process of BENZOIC ACID-ALPHA-13C

There total 19 articles about BENZOIC ACID-ALPHA-13C 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: 92.5%

carbon dioxide (1111-72-4) + phenyllithium (591-51-5) → 1-(13C)benzoic acid (3880-99-7)

Guidance literature:

DOI:10.1021/ja00400a047

Reference yield: 90.0%

carbon dioxide (1111-72-4) + phenylmagnesium bromide → 1-(13C)benzoic acid (3880-99-7)

Guidance literature:

DOI:10.1021/ja00528a034

Reference yield: 83.0%

(CH3C(13)CC6H5)Fe(C5H5)(CO)2(1+)*CF3OSOO(1-)={(CH3C(13)CC6H5)Fe(C5H5)(CO)2}CF3OSO2 → 1-(13C)benzoic acid (3880-99-7)

Guidance literature:

With potassium permanganate; tetra-(n-butyl)ammonium iodide; In benzene; byproducts: acetic acid; (n-Bu)4N(1+)I(1-) is added to soln. of Fp-η2-acetylene in benzene under nitrogen, mixt. is stirred at room temp. for 15 min, combined with KMnO4 and water, stirring is continued for 11 d, combined with water, sodium sulfite and sulfuric acid; extn. (ether), drying (Na2SO4), solvent is removed (vac.), residue is sublimed to give 25% (13)C enriched benzoic acid; (13)C-NMR;

upstream raw materials:

bromobenzene

carbon dioxide

1,2-Diphenyl-<1,2-13C2>ethan

[13C]barium carbonate

Downstream raw materials:

methyl [carboxyl-¹³C]benzoate

<13C,18O2>benzoic acid

acetophenone-13C=O

C₁₂⁽¹³⁾CH₁₂O

Refernces

• 1、 Gl?ggler, Stefan,Kaltschnee, Lukas,Mamone, Salvatore,Saul, Philip,Yang, Shengjun. "Bimodal Fluorescence/Magnetic Resonance Molecular Probes with Extended Spin Lifetimes". supporting information. . Retrieved 2022/01/11.
• 2、 Shibata, Shintaro,Masui, Yoichi,Onaka, Makoto. "Coordination behaviors of diphenylketene adsorbed in the nanocages of zeolite NaY and AgY". supporting information. p. 663 - 670. Retrieved 2020/12/29.