ethyl naphthalene-2-carboxylate

• ChemBase ID: 7789
• Molecular Formular: C13H12O2
• Molecular Mass: 200.23318
• Monoisotopic Mass: 200.08372962
• SMILES: c12c(ccc(c1)C(=O)OCC)cccc2
• Canonical SMILES: CCOC(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C13H12O2/c1-2-15-13(14)12-8-7-10-5-3-4-6-11(10)9-12/h3-9H,2H2,1H3
• InChIKey: HQKSINSCHCDMLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl naphthalene-2-carboxylate
• IUPAC Traditional name: ethyl naphthalene-2-carboxylate
• Synonyms: Ethyl β-naphthoate

Database IDs

• CAS Number: 3007-91-8
• MDL Number: MFCD00016811
• PubChem SID: 160971096
• PubChem CID: 76363

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3230076
• LogD (pH = 7.4): 3.3230076
• Log P: 3.3230076
• Molar Refractivity: 59.2821 cm^3
• Polarizability: 24.14337 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32°C
• Boiling Point: 308-309°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 99%