4-hydroxybenzoic acid

• ChemBase ID: 3855
• Molecular Formular: C7H6O3
• Molecular Mass: 138.12074
• Monoisotopic Mass: 138.03169405
• SMILES: OC(=O)c1ccc(O)cc1
• Canonical SMILES: Oc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)
• InChIKey: FJKROLUGYXJWQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxybenzoic acid
• IUPAC Traditional name: P-hydroxybenzoic acid; @P-hydroxybenzoic acid
• Synonyms: p-Hydroxybenzoic acid; para-Hydroxybenzoic acid; 4-hydroxybenzoic acid; 4-Hydroxybenzoic Acid; p-Salicyclic Acid; 4-Carboxyphenol; P-Hydroxybenzoic Acid; 4-Hydroxybenzoic acid; p-Salicylic Acid; Paraben-acid; p-Carboxyphenol; p-Hydroxybenzoic Acid; NSC 4961; p-Salicylic Acid; 对羟基苯甲酸; 4-羟基苯甲酸

Database IDs

• CAS Number: 99-96-7
• EC Number: 202-804-9
• MDL Number: MFCD00002547
• Beilstein Number: 970950
• Merck Index: 144812
• PubChem SID: 160967292; 24854406; 46504662; 24901961; 24895495
• PubChem CID: 135
• CHEBI ID: 30763
• CHEMBL: 441343
• Chemspider ID: 132
• DrugBank ID: DB04242
• FEMA ID: 3986
• KEGG ID: C00156
• Wikipedia Title: 4-Hydroxybenzoic_acid
• Council of Europe Number: 0693
• Flavis Number: 8.04

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.379964
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.17713934
• LogD (pH = 7.4): -1.5782366
• Log P: 1.3272634
• Molar Refractivity: 35.2951 cm^3
• Polarizability: 13.296186 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.58
• LOG S: -1.06
• Solubility (Water): 1.19e+01 g/l

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Powder; White Solid
• Melting Point: 207-209°C; 213-217 °C(lit.); 214-215°C; 214–217 °C; 215°C; 215-217°C
• Flash Point: 199°C(390°F)
• Density: 1.46 g/cm3; 1.46 g/ml
• pKa: 4.48

Safety Information

• Storage Condition: Refrigerator; Room Temperature (15-30°C)
• RTECS: DH1925000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99%; ≥99%; 95+%; 99%
• Grade: ReagentPlus®
• Pharmacopeia Traceability: traceable to USP 1609013
• Linear Formula: HOC6H4CO2H
• Classification: Genuine Natural Compounds

DETAILS

MP Biomedicals - 05215589

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02102577

Crystalline
Purity: 99+%
NOT FOR EXPORT

DrugBank - DB04242

Drug information: experimental

Sigma Aldrich - H20059

Frequently Asked Questions
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Packaging
1 kg in poly bottle
100, 500 g in poly bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

Sigma Aldrich - 240141

Frequently Asked Questions
Live Chat and Frequently Asked Questions are available for this Product.
Packaging
50 g in poly bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

Toronto Research Chemicals - S088120

Acetylsalicylic Acid Impurity A.

REFERENCES

• Walter, M., et al.: Eur. J. Biochem., 1996, 239, 281 (1996)
• Bantignies, B., et al.: Plant Mol. Biol., 42, 871 (1996)
• Bais, H., et al.: J. Biol. Chem., 278, 32413 ( 2003), Finkler, C., et al.: Genetica, 124, 117 (1996)