2-hydroxynaphthalene-1-carboxylic acid

• ChemBase ID: 150412
• Molecular Formular: C11H8O3
• Molecular Mass: 188.17942
• Monoisotopic Mass: 188.04734412
• SMILES: c1ccc2c(c1)ccc(c2C(=O)O)O
• Canonical SMILES: OC(=O)c1c(O)ccc2c1cccc2
• InChI: InChI=1S/C11H8O3/c12-9-6-5-7-3-1-2-4-8(7)10(9)11(13)14/h1-6,12H,(H,13,14)
• InChIKey: UPHOPMSGKZNELG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxynaphthalene-1-carboxylic acid
• IUPAC Traditional name: β-hydroxynaphthoic acid
• Synonyms: 2-Hydroxy-1-naphthoic acid; 2-Hydroxy-1-naphthoic acid; 2-羟基-1-萘甲酸

Database IDs

• CAS Number: 140102; 2283-08-1
• EC Number: 218-919-2
• MDL Number: MFCD00004009
• Beilstein Number: 975575
• PubChem SID: 24895524; 162244573
• PubChem CID: 16790

CALCULATED PROPERTIES

• Acid pKa: 2.3397303
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.03929361
• LogD (pH = 7.4): -0.55012304
• Log P: 2.9667401
• Molar Refractivity: 51.7453 cm^3
• Polarizability: 20.762989 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~165 °C (dec.); 167 °C (dec.)(lit.); ca 167°C dec.

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• 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% (T); 95+%; 97%; 98%
• Grade: purum
• Linear Formula: HOC10H6CO2H

DETAILS

Sigma Aldrich - H45809

Packaging
5, 250 g in glass bottle