3-ethoxynaphthalene-2-carboxylic acid

• ChemBase ID: 251753
• Molecular Formular: C13H12O3
• Molecular Mass: 216.23258
• Monoisotopic Mass: 216.07864424
• SMILES: c1(cc2c(cc1OCC)cccc2)C(=O)O
• Canonical SMILES: CCOc1cc2ccccc2cc1C(=O)O
• InChI: InChI=1S/C13H12O3/c1-2-16-12-8-10-6-4-3-5-9(10)7-11(12)13(14)15/h3-8H,2H2,1H3,(H,14,15)
• InChIKey: RZBCENNFWITWFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxynaphthalene-2-carboxylic acid
• IUPAC Traditional name: 3-ethoxynaphthalene-2-carboxylic acid
• Synonyms: 3-ethoxy-2-naphthoic acid

Database IDs

• CAS Number: 54245-36-2
• MDL Number: MFCD08261051
• PubChem SID: 164307663
• PubChem CID: 9533919

CALCULATED PROPERTIES

• Acid pKa: 3.625196
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.94839615
• LogD (pH = 7.4): -0.5146381
• Log P: 2.8194423
• Molar Refractivity: 60.9762 cm^3
• Polarizability: 24.521704 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 276 - 278°C
• Hydrophobicity(logP): 3.296

Product Information

• Purity: 95%