ethyl naphthalene-1-carboxylate

• ChemBase ID: 52435
• Molecular Formular: C13H12O2
• Molecular Mass: 200.23318
• Monoisotopic Mass: 200.08372962
• SMILES: c1(cccc2ccccc12)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C13H12O2/c1-2-15-13(14)12-9-5-7-10-6-3-4-8-11(10)12/h3-9H,2H2,1H3
• InChIKey: XCTLDQQOHIEUCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl naphthalene-1-carboxylate
• IUPAC Traditional name: ethyl naphthalene-1-carboxylate
• Synonyms: Ethyl α-naphthoate; 1-Naphthoic acid ethyl ester; Ethyl 1-naphthoate; 1-萘甲酸乙酯

Database IDs

• CAS Number: 3007-97-4
• EC Number: 221-120-1
• MDL Number: MFCD00016805
• Beilstein Number: 2047857
• PubChem SID: 162057198
• PubChem CID: 76364

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: 24.146612 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 308-310°C; 308-310°C
• Density: 1.11; 1.110
• Refractive Index: 1.5930

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false; 否

Product Information

• Purity: 97%; 99%