ethyl 2-(naphthalen-1-yl)-2-oxoacetate

• ChemBase ID: 73537
• Molecular Formular: C14H12O3
• Molecular Mass: 228.24328
• Monoisotopic Mass: 228.07864424
• SMILES: O=C(c1c2c(ccc1)cccc2)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C14H12O3/c1-2-17-14(16)13(15)12-9-5-7-10-6-3-4-8-11(10)12/h3-9H,2H2,1H3
• InChIKey: YACNOKOTOHNDBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(naphthalen-1-yl)-2-oxoacetate
• IUPAC Traditional name: ethyl 2-(naphthalen-1-yl)-2-oxoacetate
• Synonyms: Ethyl 2-(1-naphthyl)glyoxylate, tech.

Database IDs

• MDL Number: MFCD01319637
• PubChem SID: 162038456
• PubChem CID: 2736455

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2159996
• LogD (pH = 7.4): 3.2159996
• Log P: 3.2159996
• Molar Refractivity: 64.2236 cm^3
• Polarizability: 26.022253 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 152-154°C/0.2mm

Safety Information

• Storage Warning: Irritant