(2,3,5,6-2H4)Terephthalic acid

Base Information

• Chemical Name: (2,3,5,6-2H4)Terephthalic acid
• CAS No.: 60088-54-2
• Molecular Formula: C8H2 D4 O4
• Molecular Weight: 170.101
• Hs Code.: 28459010
• European Community (EC) Number: 262-050-1
• DSSTox Substance ID: DTXSID90208831
• Nikkaji Number: J298.771F
• Wikidata: Q83082990
• Mol file: 60088-54-2.mol

Synonyms:60088-54-2;Terephthalic-D4 acid;(2,3,5,6-2H4)Terephthalic acid;2,3,5,6-tetradeuterioterephthalic acid;Terephthalic acid-d4;EINECS 262-050-1;TEREPHTHALIC ACID (RING-D4);Terephthalic-2,3,5,6-d4 acid;terephthalic-d4;1,4-Benzene-d4-dicarboxylic acid;Terephthalic-d4-acid;C8H2D4O4;SCHEMBL1330361;DTXSID90208831;C8-H2-D4-O4;HY-W010098S;MFCD00002559;(?H?)benzene-1,4-dicarboxylic acid;AKOS015893963;CS-T-61652;CS-0203261;D98799;Terephthalic-2,3,5,6-d4 acid, 98 atom % D, 98% (CP)

Chemical Property of (2,3,5,6-2H4)Terephthalic acid

Chemical Property:

• Vapor Pressure: 7.35E-07mmHg at 25°C
• Melting Point: >300 °C(lit.)
• Boiling Point: 392.4°C at 760 mmHg
• PKA: 3.51(at 25℃)
• Flash Point: 205.3°C
• PSA: 74.60000
• Density: 1.486g/cm³
• LogP: 1.08300
• Storage Temp.: Room Temperature
• Solubility.: Aqueous Base (Slightly), DMSO (Slightly), Methanol (Slightly, Heated)
• XLogP3: 2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 170.05171565
• Heavy Atom Count: 12
• Complexity: 169

Purity/Quality:

98%min ^*data from raw suppliers

Terephthalic-d4 Acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• 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(=CC=C1C(=O)O)C(=O)O
• Isomeric SMILES: [2H]C1=C(C(=C(C(=C1C(=O)O)[2H])[2H])C(=O)O)[2H]
• Uses: Isotope labelled Terephthalic acid is a benzenepolycarboxylic acid with potential anti-hemorrhagic properties.

Technology Process of (2,3,5,6-2H4)Terephthalic acid

There total 4 articles about (2,3,5,6-2H4)Terephthalic acid 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:

p-xylene-d10 (41051-88-1) → 2,3,5,6-tetradeuteroterephthalic acid (60088-54-2)

Guidance literature:

With potassium permanganate;

DOI:10.1039/tf9585400959

Reference yield:

carbon dioxide (124-38-9,18923-20-1) + benzene-d6 (1076-43-3) → benzoic acid-2,3,4,5,6-d5 (1079-02-3) + 2,3,5,6-tetradeuteroterephthalic acid (60088-54-2)

Guidance literature:

With n-butyllithium; potassium tert-butylate; Yield given. Multistep reaction. Yields of byproduct given; 1) hexane, 3h;

DOI:10.1016/S0040-4020(01)87763-2

Reference yield:

para-xylene (106-42-3) → 2,3,5,6-tetradeuteroterephthalic acid (60088-54-2)

Guidance literature:

Multi-step reaction with 2 steps

1: dideuteriosulfuric acid

2: aqueous KMnO₄

With potassium permanganate; sulfuric acid-d2;

DOI:10.1039/tf9585400959

upstream raw materials:

p-xylene-d10

carbon dioxide

benzene-d6

para-xylene

Downstream raw materials:

2,3,5,6-tetradeuterio-terephthalic acid dimethyl ester

C₈H₆⁽²⁾H₄O₂

1,4-bis(chloromethyl)--benzene

2,5-bis(chloromethyl)-3,4,6-trideuterionitrobenzene