6-hydroxynaphthalene-2-carboxylic acid

• ChemBase ID: 74779
• Molecular Formular: C11H8O3
• Molecular Mass: 188.17942
• Monoisotopic Mass: 188.04734412
• SMILES: Oc1ccc2cc(ccc2c1)C(=O)O
• Canonical SMILES: Oc1ccc2c(c1)ccc(c2)C(=O)O
• InChI: InChI=1S/C11H8O3/c12-10-4-3-7-5-9(11(13)14)2-1-8(7)6-10/h1-6,12H,(H,13,14)
• InChIKey: KAUQJMHLAFIZDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxynaphthalene-2-carboxylic acid
• IUPAC Traditional name: 6-hydroxynaphthalene-2-carboxylic acid
• Synonyms: 6-Hydroxynaphthalene-2-carboxylic acid; 2-Carboxy-6-hydroxynaphthalene; 6-Hydroxy-2-naphthoic acid; 6-Hydroxy-2-naphthoic acid; 6-羟基-2-萘甲酸; 2-羟基-6-萘甲酸

Database IDs

• CAS Number: 16712-64-4
• EC Number: 240-759-7
• MDL Number: MFCD00060070
• Beilstein Number: 2692084
• PubChem SID: 162039697; 24870565
• PubChem CID: 85557

CALCULATED PROPERTIES

• Acid pKa: 3.9899802
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.79761493
• LogD (pH = 7.4): -0.84979737
• Log P: 2.3167403
• Molar Refractivity: 51.7453 cm^3
• Polarizability: 20.757597 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 240-250 °C(lit.); 240-250°C; 241-245 °C; 248-250°C

Safety Information

• Storage Warning: Irritant
• RTECS: QN3722500
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335-H303
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (T); 97%; 98%; 99%
• Grade: purum
• Linear Formula: HOC10H6CO2H

DETAILS

Sigma Aldrich - 469157

Packaging
5 g in glass bottle