sodium 2-(naphthalen-2-yloxy)acetate

• ChemBase ID: 287088
• Molecular Formular: C12H9NaO3
• Molecular Mass: 224.18783
• Monoisotopic Mass: 224.04493843
• SMILES: O=C([O-])COc1ccc2ccccc2c1.[Na+]
• Canonical SMILES: [O-]C(=O)COc1ccc2c(c1)cccc2.[Na+]
• InChI: InChI=1S/C12H10O3.Na/c13-12(14)8-15-11-6-5-9-3-1-2-4-10(9)7-11;/h1-7H,8H2,(H,13,14);/q;+1/p-1
• InChIKey: OATPCHCCLFKLTN-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-(naphthalen-2-yloxy)acetate
• IUPAC Traditional name: sodium 2-(naphthalen-2-yloxy)acetate
• Synonyms: Sodium 2-(naphthalen-2-yloxy)acetate

Database IDs

• CAS Number: 10042-71-4
• MDL Number: MFCD00069547
• PubChem SID: 180672619
• PubChem CID: 23670852

CALCULATED PROPERTIES

• Acid pKa: 3.9985783
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7721878
• LogD (pH = 7.4): -0.8768503
• Log P: 2.2830346
• Molar Refractivity: 65.8931 cm^3
• Polarizability: 22.592867 Å^3
• Polar Surface Area: 49.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%