4-Hydroxyisophthalic acid

Base Information

• Chemical Name: 4-Hydroxyisophthalic acid
• CAS No.: 636-46-4
• Molecular Formula: C8H6O5
• Molecular Weight: 182.133
• Hs Code.: 29182900
• European Community (EC) Number: 211-258-0
• NSC Number: 2445
• UNII: P87FF77O00
• DSSTox Substance ID: DTXSID50862332
• Nikkaji Number: J94.855A
• Wikidata: Q27286362
• Mol file: 636-46-4.mol

Synonyms:4-HIPA;4-hydroxy-iso-phthalate;4-hydroxy-isophthalate;4-hydroxyisophthalic acid

Chemical Property of 4-Hydroxyisophthalic acid

Chemical Property:

• Appearance/Colour: White powder
• Vapor Pressure: 8.58E-09mmHg at 25°C
• Melting Point: >300°C
• Refractive Index: 1.5690 (estimate)
• Boiling Point: 447.5 °C at 760 mmHg
• PKA: 2?+-.0.10(Predicted)
• Flash Point: 238.6 °C
• PSA: 94.83000
• Density: 1.612 g/cm³
• LogP: 0.78860
• Storage Temp.: 2-8°C
• Solubility.: DMSO (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
• Water Solubility.: 0.3g/L(24 oC)
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 182.02152329
• Heavy Atom Count: 13
• Complexity: 225

Purity/Quality:

≥98% ^*data from raw suppliers

4-Hydroxyisophthalic Acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi,Xn
• Statements: 36/37/38-41-22-36/38
• Safety Statements: 26-36/37/39-36-39-6

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1C(=O)O)C(=O)O)O
• Uses: 4-Hydroxyisophthalic acid has been proposed as an improvement over aspirin. An impurity of Acetylsalicylic acid (A187780). 4-Hydroxyisophthalic acid has been proposed as an improvement over aspirin. An impurity of Acetylsalicylic acid (A187780). Acetylsalicylic Acid Impurity B; Aspirin Impurity B

Technology Process of 4-Hydroxyisophthalic acid

There total 88 articles about 4-Hydroxyisophthalic 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: 97.0%

4-bromo-isophthalic acid (6939-93-1) → 4-hydroxyisophthalic acid (636-46-4)

Guidance literature:

With water; sodium carbonate; N,N,N,N,-tetramethylethylenediamine; copper(I) bromide; at 85 ℃; for 18h;

Reference yield: 95.0%

4-benzyloxy-isophthalic acid (63296-13-9) → 4-hydroxyisophthalic acid (636-46-4)

Guidance literature:

With sodium hypophosphite; palladium on activated charcoal; In ethanol; water; for 2.5h; Heating;

DOI:10.1016/S0040-4039(01)81494-5

Reference yield:

4-nitrobenzonitrile (619-72-7) → 4-hydroxy-isophthalonitrile (34133-58-9) + 4-hydroxyisophthalic acid (636-46-4)

Guidance literature:

In dimethyl sulfoxide;

upstream raw materials:

4-hydroxyisophthalic acid 1-ethyl ester

2,4-dimethylbenzenesulfonic acid

1-bromo-2,4-dimethylbenzene

4-methoxyisophthalic acid

Downstream raw materials:

dimethyl 4-hydroxyisophthalate

2-hydroxy-5-(methoxycarbonyl)benzoic acid

4-hydroxy-3-(methoxycarbonyl)benzoic acid

4-hydroxy-isophthalic acid 1-propyl ester