Phthalic Acid-13C2

Base Information

• Chemical Name: Phthalic Acid-13C2
• CAS No.: 70838-83-4
• Molecular Formula: C8H6O4
• Molecular Weight: 168.15
• European Community (EC) Number: 636-095-6
• DSSTox Substance ID: DTXSID10583975
• Wikidata: Q82475596
• Mol file: 70838-83-4.mol

Synonyms:Phthalic Acid-13C2;70838-83-4;CID 16213470;254110-94-6;DTXSID10583975;PHTHALIC ACID (CARBOXYL-13C);Benzene-1,2-(~13~C_2_)dicarboxylic acid;Phthalic-(dicarboxyl-13C2) acid, 99 atom % 13C

Chemical Property of Phthalic Acid-13C2

Chemical Property:

• Melting Point: 210-211 °C(lit.)
• PSA: 74.60000
• LogP: 1.08300
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 168.03331834
• Heavy Atom Count: 12
• Complexity: 177

Purity/Quality:

98%min ^*data from raw suppliers

Phthalic-13CAcid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 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)C(=O)O
• Isomeric SMILES: C1=CC=C(C(=C1)[13C](=O)O)[13C](=O)O
• Uses: Phthalic-13C Acid is an isotope labelled version of Phthalic Acid (P384480), an organic reagent used to synthesize phthalates.

Technology Process of Phthalic Acid-13C2

There total 3 articles about Phthalic Acid-13C2 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: 95.0%

C7(13)CH4N2 → [α-13C]phthalic acid (70838-83-4)

Guidance literature:

With potassium hydroxide; In water; for 90h; Reflux;

DOI:10.1021/acs.chemrestox.1c00172

Reference yield:

2-Chlorobenzonitrile (873-32-5) → [α-13C]phthalic acid (70838-83-4)

Guidance literature:

Multi-step reaction with 2 steps

1: N,N,N,N,-tetramethylethylenediamine; palladium diacetate; 1,5-bis-(diphenylphosphino)pentane / toluene / 20 h / 170 °C / Inert atmosphere

2: potassium hydroxide / water / 90 h / Reflux

With N,N,N,N,-tetramethylethylenediamine; 1,5-bis-(diphenylphosphino)pentane; palladium diacetate; potassium hydroxide; In water; toluene;

DOI:10.1021/acs.chemrestox.1c00172

Reference yield:

→ [α-13C]phthalic acid (70838-83-4)

Guidance literature:

o-Tolylsaeure V mit KMnO4 in NaOH;

DOI:10.1002/jlcr.2580150159

upstream raw materials:

2-Chlorobenzonitrile