ethyl 2-[(1-formylnaphthalen-2-yl)oxy]acetate

• ChemBase ID: 42229
• Molecular Formular: C15H14O4
• Molecular Mass: 258.26926
• Monoisotopic Mass: 258.08920893
• SMILES: c1(c2c(ccc1OCC(=O)OCC)cccc2)C=O
• Canonical SMILES: CCOC(=O)COc1ccc2c(c1C=O)cccc2
• InChI: InChI=1S/C15H14O4/c1-2-18-15(17)10-19-14-8-7-11-5-3-4-6-12(11)13(14)9-16/h3-9H,2,10H2,1H3
• InChIKey: SZSNBKWESSADJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(1-formylnaphthalen-2-yl)oxy]acetate
• IUPAC Traditional name: ethyl 2-[(1-formylnaphthalen-2-yl)oxy]acetate
• Synonyms: Ethyl 2-[(1-formyl-2-naphthyl)oxy]acetate

Database IDs

• CAS Number: 76322-09-3
• MDL Number: MFCD03001652
• PubChem SID: 162046992
• PubChem CID: 738061

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.498239
• LogD (pH = 7.4): 2.498239
• Log P: 2.498239
• Molar Refractivity: 71.1577 cm^3
• Polarizability: 28.533392 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92 °C; 90-92°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%