3-hydroxynaphthalene-2-carboxylic acid

• ChemBase ID: 70568
• Molecular Formular: C11H8O3
• Molecular Mass: 188.17942
• Monoisotopic Mass: 188.04734412
• SMILES: c1c(c(cc2ccccc12)O)C(=O)O
• Canonical SMILES: OC(=O)c1cc2ccccc2cc1O
• InChI: InChI=1S/C11H8O3/c12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14/h1-6,12H,(H,13,14)
• InChIKey: ALKYHXVLJMQRLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxynaphthalene-2-carboxylic acid
• IUPAC Traditional name: BONA
• Synonyms: 3-Hydroxynaphthalene-2-carboxylic acid; 3-Hydroxy-2-naphthoic acid; 2-HYDROXY-3-NAPHTHOIC ACID; β-Hydroxynaphthoic acid; 3-Hydroxy-2-naphthoic acid; 3-羟基-2-萘酸; β-羟基萘甲酸; 3-羟基-2-萘甲酸

Database IDs

• CAS Number: 92-70-6
• EC Number: 202-180-8
• MDL Number: MFCD00004103
• Beilstein Number: 744100
• Merck Index: 144835
• PubChem SID: 162036283; 24895525; 24879814
• PubChem CID: 7104

CALCULATED PROPERTIES

• Acid pKa: 2.694
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.23525515
• LogD (pH = 7.4): -0.5347348
• Log P: 2.9667401
• Molar Refractivity: 51.7453 cm^3
• Polarizability: 20.759932 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218-221 °C(lit.); 218-222°C; 219-222 °C; 220°C
• Flash Point: 150 °C; 220°C(428°F); 302 °F

Safety Information

• Storage Warning: IRRITANT
• RTECS: QL1755000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22-36; 22-36/37/38; R:22
• Safety Statements: 26; 26-36/37; S:36/37/39
• TSCA Listed: false; 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H319
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥95% (T); 95+%; 97%; 98%
• Grade: technical
• Linear Formula: HOC10H6CO2H

DETAILS

Sigma Aldrich - H46007

Packaging
100 g in poly bottle