Benzoic acid-ring-13C6

Base Information

• Chemical Name: Benzoic acid-ring-13C6
• CAS No.: 125945-98-4
• Molecular Formula: C7H6O2
• Molecular Weight: 128.057
• European Community (EC) Number: 621-094-5
• DSSTox Substance ID: DTXSID60514714
• Mol file: 125945-98-4.mol

Synonyms:125945-98-4;Benzoic acid-ring-13C6;Benzoic Acid-13C6;Benzoicacid-ring-ul-14c;starbld0016546;(~13~C_6_)Benzoic acid;DTXSID60514714;HY-N0216S1;MS-22770;CS-0226184;Benzoic acid-(phenyl-13C6), 99 atom % 13C;J-005305

Chemical Property of Benzoic acid-ring-13C6

Chemical Property:

• Melting Point: 121-125 °C(lit.)
• Boiling Point: 249 °C(lit.)
• PSA: 37.30000
• LogP: 1.38480
• Storage Temp.: 2-8°C
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 128.05690844
• Heavy Atom Count: 9
• Complexity: 104

Purity/Quality:

NLT 98% ^*data from raw suppliers

BenzoicAcid-13C6 ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn,R
• Hazard Codes: Xn,R
• Statements: 22-37/38-41-42/43
• Safety Statements: 26-36-22

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)C(=O)O

Technology Process of Benzoic acid-ring-13C6

There total 3 articles about Benzoic acid-ring-13C6 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:

[13C6]-benzaldehyde (153489-14-6) → benzoic-ring-13C6 acid (125945-98-4,170703-36-3)

Guidance literature:

With potassium permanganate; In water; acetone;

DOI:10.3390/molecules20045329

Reference yield:

[13C6]acetophenone (125770-94-7) → benzoic-ring-13C6 acid (125945-98-4,170703-36-3)

Guidance literature:

With sodium hypobromide; In water; for 3h;

DOI:10.1002/(SICI)1099-1344(20000315)43:3<283::AID-JLCR314>3.0.CO;2-F

Reference yield:

benzoyl-1,2,3,4,5,6-13C6 chloride (266308-67-2) → benzoic-ring-13C6 acid (125945-98-4,170703-36-3) + C2(13)C12H10O4

Guidance literature:

With sodium hydroxide; dihydrogen peroxide; In chloroform; water; for 1.58333h;

DOI:10.1002/(SICI)1099-1344(20000315)43:3<283::AID-JLCR314>3.0.CO;2-F

upstream raw materials:

benzoyl-1,2,3,4,5,6-¹³C₆ chloride

[13C₆]acetophenone

[¹³C₆]-benzaldehyde

Downstream raw materials:

C₁₀⁽¹³⁾C₆H₁₄O₄

benzoyl-1,2,3,4,5,6-¹³C₆ chloride

Refernces

• 1、 Breuer, Stephen W.. "An efficient synthesis of 13C12-benzoyl peroxide". . p. 283 - 286. Retrieved 2007/10/03.