2-ethoxynaphthalene-1-carboxylic acid

• ChemBase ID: 294625
• Molecular Formular: C13H12O3
• Molecular Mass: 216.23258
• Monoisotopic Mass: 216.07864424
• SMILES: O=C(O)c1c2ccccc2ccc1OCC
• Canonical SMILES: CCOc1ccc2c(c1C(=O)O)cccc2
• InChI: InChI=1S/C13H12O3/c1-2-16-11-8-7-9-5-3-4-6-10(9)12(11)13(14)15/h3-8H,2H2,1H3,(H,14,15)
• InChIKey: MYFBSSDLYGWAHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxynaphthalene-1-carboxylic acid
• IUPAC Traditional name: 2-ethoxynaphthalene-1-carboxylic acid
• Synonyms: 2-Ethoxy-1-naphthoic acid; 2-Ethoxynaphthalene-1-carboxylic acid; 2-Ethoxy-1-naphthoic acid; 2-乙氧基-1-萘甲酸

Database IDs

• CAS Number: 2224-00-2
• EC Number: 218-745-7
• MDL Number: MFCD00004008
• Beilstein Number: 2695612
• PubChem SID: 180680156
• PubChem CID: 75210

CALCULATED PROPERTIES

• Acid pKa: 3.270518
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.60864604
• LogD (pH = 7.4): -0.61273783
• Log P: 2.8194423
• Molar Refractivity: 60.9762 cm^3
• Polarizability: 24.524788 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143-145°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%