4-Hydroxybenzoic acid

Base Information

• Chemical Name: 4-Hydroxybenzoic acid
• CAS No.: 152404-47-2
• Molecular Formula: C7H2 D4 O3
• Molecular Weight: 142.091
• European Community (EC) Number: 202-804-9,621-134-1
• NSC Number: 4961
• UNII: JG8Z55Y12H
• DSSTox Substance ID: DTXSID3026647
• Nikkaji Number: J43.201F
• Wikipedia: 4-Hydroxybenzoic_acid
• Wikidata: Q229970
• Pharos Ligand ID: NAAR8F4VRLWP
• Metabolomics Workbench ID: 37280
• ChEMBL ID: CHEMBL441343
• Mol file: 152404-47-2.mol

Synonyms:4-hydroxybenzoate;4-hydroxybenzoic acid;4-hydroxybenzoic acid, calcium salt;4-hydroxybenzoic acid, copper(2+)(1:1) salt;4-hydroxybenzoic acid, dilithium salt;4-hydroxybenzoic acid, dipotassium salt;4-hydroxybenzoic acid, disodium salt;4-hydroxybenzoic acid, monopotassium salt;4-hydroxybenzoic acid, monosodium salt;4-hydroxybenzoic acid, monosodium salt, 11C-labeled;p-hydroxybenzoate;para-hydroxybenzoic acid;sodium p-hydroxybenzoate tetrahydrate

Chemical Property of 4-Hydroxybenzoic acid

Chemical Property:

• Melting Point: 213-217 °C
• PSA: 57.53000
• LogP: 1.09040
• Storage Temp.: Refrigerator
• Solubility.: DMSO (Slightly), Methanol (Slightly)
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 138.031694049
• Heavy Atom Count: 10
• Complexity: 125

Purity/Quality:

99%, ^*data from raw suppliers

4-Hydroxybenzoic Acid-d4 ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Other Classes -> Benzoic Acid Derivatives
• Canonical SMILES: C1=CC(=CC=C1C(=O)O)O
• Uses: An impurity of labelled Salicylic Acid synthesis

Technology Process of 4-Hydroxybenzoic acid

There total 6 articles about 4-Hydroxybenzoic 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: 99.0%

4-hydroxy-benzoic acid (99-96-7) → [2′,3′,5′,6′-D4]-4′-hydroxybenzoic acid (152404-47-2)

Guidance literature:

With palladium 10% on activated carbon; water-d2; In isopropyl alcohol; at 100 ℃; for 48h; Inert atmosphere;

DOI:10.1002/chem.202000933

Reference yield:

benzoic acid-2,3,4,5,6-d5 (1079-02-3) + benzoic acid (65-85-0,8013-63-6) → C7H2(2)H4O3 + 3-Carboxyphenol (99-06-9) + [2′,3′,5′,6′-D4]-4′-hydroxybenzoic acid (152404-47-2) + 4-hydroxy-benzoic acid (99-96-7)

Guidance literature:

With water; oxygen; titanium(IV) oxide; at 25 ℃; for 2h; Mechanism; Irradiation;

DOI:10.1002/asia.201700658

Reference yield:

4-methoxy-<2,3,5,6-2H4>benzoic acid (152404-46-1) → [2′,3′,5′,6′-D4]-4′-hydroxybenzoic acid (152404-47-2)

Guidance literature:

With boron tribromide; In dichloromethane; for 8h; Ambient temperature;

DOI:10.1021/ja00079a009

upstream raw materials:

4-methoxy-<2,3,5,6-2H4>benzoic acid

phenol-d6

[2′,3′,5′,6′-d₄]bromophenol

4-bromo-<2,3,5,6-2H4>anisole

Downstream raw materials:

3,5-dibromo-4-hydroxy-<2,6-2H2>benzoic acid

n-butyl 4-hydroxybenzoate-2,3,5,6-d₄

methyl 4-hydroxybenzoate-2,3,5,6-d₄

ethyl 4-hydroxybenzoate-2,3,5,6-d₄