ethyl 2-(naphthalen-1-yl)acetate

• ChemBase ID: 798128
• Molecular Formular: C14H14O2
• Molecular Mass: 214.25976
• Monoisotopic Mass: 214.09937969
• SMILES: O(C(=O)Cc1c2ccccc2ccc1)CC
• Canonical SMILES: CCOC(=O)Cc1cccc2c1cccc2
• InChI: InChI=1S/C14H14O2/c1-2-16-14(15)10-12-8-5-7-11-6-3-4-9-13(11)12/h3-9H,2,10H2,1H3
• InChIKey: XIDPSKQLXKCVQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(naphthalen-1-yl)acetate
• IUPAC Traditional name: ethyl 2-(naphthalen-1-yl)acetate
• Synonyms: ethyl 1-Naphthaleneacetate

Database IDs

• CAS Number: 2122-70-5

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1031728
• LogD (pH = 7.4): 3.1031728
• Log P: 3.1031728
• Molar Refractivity: 63.3335 cm^3
• Polarizability: 26.013897 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%