1-hydroxynaphthalene-2-carboxylic acid

• ChemBase ID: 90460
• Molecular Formular: C11H8O3
• Molecular Mass: 188.17942
• Monoisotopic Mass: 188.04734412
• SMILES: Oc1c2c(ccc1C(=O)O)cccc2
• Canonical SMILES: OC(=O)c1ccc2c(c1O)cccc2
• InChI: InChI=1S/C11H8O3/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-6,12H,(H,13,14)
• InChIKey: SJJCQDRGABAVBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hydroxynaphthalene-2-carboxylic acid
• IUPAC Traditional name: 2-carboxy-1-naphthol; 1-hydroxy-2-naphthoic acid
• Synonyms: 1-Hydroxynaphthalene-2-carboxylic acid; 2-Carboxy-1-hydroxynaphthalene; 1-Hydroxy-2-naphthoic acid; α-Hydroxynaphthoic acid; 1-Hydroxy-2-naphthoic acid; 1-Hydroxy-2-naphthalenecarboxylic Acid; 1-Naphthol-2-carboxylic Acid; NSC 3717; Xinafoic acid.; α-羟基萘甲酸; 1-羟基-2-萘甲酸

Database IDs

• CAS Number: 86-48-6
• EC Number: 201-674-0
• MDL Number: MFCD00003960
• Beilstein Number: 974438
• Merck Index: 144834
• PubChem SID: 24846929; 162077266; 24879795
• PubChem CID: 6844

CALCULATED PROPERTIES

• Acid pKa: 2.7015777
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.24162517
• LogD (pH = 7.4): -0.5342609
• Log P: 2.9667401
• Molar Refractivity: 51.7453 cm^3
• Polarizability: 20.763548 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White to Tan Solid
• Melting Point: 193-207°C; 195-200 °C (dec.)(lit.); 195-200(dec.)°C; 205°C; ca 200°C dec.
• Flash Point: 150 °C; 150°C; 302 °F

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• 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: ≥97.0%; ≥97.0% (T); 95+%; 97%; 98+%
• Grade: technical
• Linear Formula: HOC10H6CO2H

DETAILS

Sigma Aldrich - 109630

General description
Sodium salt has been used to solubilize riboflavin.
Packaging
100 g in poly bottle
5 g in glass bottle

Toronto Research Chemicals - H950850

Metabolite from phenanthrene degradation.

REFERENCES

• Pinyakong, O. et al.: FEMS Microbiol. Lett. 191, 115 (2000)