Phthalic Acid-d4

Base Information

• Chemical Name: Phthalic Acid-d4
• CAS No.: 87976-26-9
• Molecular Formula: C8H2 D4 O4
• Molecular Weight: 170.101
• European Community (EC) Number: 689-497-9
• DSSTox Substance ID: DTXSID30583538
• Wikidata: Q82475111
• Mol file: 87976-26-9.mol

Synonyms:Phthalic Acid-d4;87976-26-9;Phthalic-3,4,5,6-d4 acid;3,4,5,6-tetradeuteriophthalic acid;Phthalic acid-phenyl-d4;NSC 5348-d4;1,2-(Benzene-d4)dicarboxylic Acid;(~2~H_4_)Benzene-1,2-dicarboxylic acid;SCHEMBL1331351;HY-I0508S;DTXSID30583538;XNGIFLGASWRNHJ-RHQRLBAQSA-N;(?H?)benzene-1,2-dicarboxylic acid;AKOS015894392;MS-22922;1,2-benzene-3,4,5,6-d4-dicarboxylicacid;CS-0226233;D98261;A935665;Phthalic-3,4,5,6-d4 acid, >=98 atom % D, >=98% (CP)

Chemical Property of Phthalic Acid-d4

Chemical Property:

• Vapor Pressure: 2.14E-06mmHg at 25°C
• Melting Point: 210-211 °C(lit.)
• Refractive Index: 1.617
• Boiling Point: 378.3°C at 760 mmHg
• Flash Point: 196.7°C
• PSA: 74.60000
• Density: 1.486g/cm³
• LogP: 1.08300
• Storage Temp.: Hygroscopic, -20°C Freezer, Under inert atmosphere
• Solubility.: DMSO (Slightly), Methanol (Slightly)
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 170.05171565
• Heavy Atom Count: 12
• Complexity: 177

Purity/Quality:

99%, ^*data from raw suppliers

Phthalic Acid-13C2 ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C(=C1)C(=O)O)C(=O)O
• Isomeric SMILES: [2H]C1=C(C(=C(C(=C1[2H])C(=O)O)C(=O)O)[2H])[2H]
• Uses: PHTHALIC ACID (RING-D4) is used to synthesize phthalates. Labelled Phthalic Acid Organic reagent used to synthesize phthalates. Labelled Phthalic Acid (P384480). Organic reagent used to synthesize phthalates.

Technology Process of Phthalic Acid-d4

There total 3 articles about Phthalic Acid-d4 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: 100.0%

benzene-1,2-dicarboxylic acid (88-99-3,73607-73-5) → 3,4,5,6-tetradeuterophtaloyl dicarboxylic acid (87976-26-9)

Guidance literature:

With hydrogen; water-d2; platinum on activated charcoal; at 180 ℃; for 24h;

DOI:10.1016/j.tetlet.2005.08.067

Reference yield: 90.5%

o-xylene-d10 (56004-61-6) → 3,4,5,6-tetradeuterophtaloyl dicarboxylic acid (87976-26-9)

Guidance literature:

With potassium permanganate; water; In 2-methyl-propan-1-ol; at 20 ℃; Reflux;

DOI:10.1002/jlcr.3930

Reference yield:

→ 3,4,5,6-tetradeuterophtaloyl dicarboxylic acid (87976-26-9)

Guidance literature:

3,4,5,6-Tetradeuterio-o-xylol, KMnO4;

DOI:10.1246/bcsj.40.1212

upstream raw materials:

benzene-1,2-dicarboxylic acid

o-xylene-d10

Downstream raw materials:

phthalic anhydride-d₄

α,α'-benzenedimethanol-d4

5,6,11,12-tetrahydro-dibenzo[a,e]cyclooctene

C₁₆H₁₂⁽²⁾H₄

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