sodium 2-(naphthalen-1-yl)acetate

• ChemBase ID: 110774
• Molecular Formular: C12H9NaO2
• Molecular Mass: 208.18843
• Monoisotopic Mass: 208.05002381
• SMILES: [Na+].[O-]C(=O)Cc1cccc2c1cccc2
• Canonical SMILES: [O-]C(=O)Cc1cccc2c1cccc2.[Na+]
• InChI: InChI=1S/C12H10O2.Na/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10;/h1-7H,8H2,(H,13,14);/q;+1/p-1
• InChIKey: CJUUXVFWKYRHAR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-(naphthalen-1-yl)acetate
• IUPAC Traditional name: sodium 2-naphthalen-1-ylacetate; potassium 2-naphthalen-1-ylacetate
• Synonyms: Sodium 2-(naphthalen-1-yl)acetate; NAPHTHALENE-1-ACETIC ACID SODIUM SALT

Database IDs

• CAS Number: 61-31-4
• MDL Number: MFCD00064967
• PubChem SID: 162096970
• PubChem CID: 23694671

CALCULATED PROPERTIES

• Acid pKa: 4.7483635
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.778723
• LogD (pH = 7.4): 0.0018995868
• Log P: 2.6004708
• Molar Refractivity: 64.6529 cm^3
• Polarizability: 21.949816 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%

DETAILS

MP Biomedicals - 05216269

MP Biomedicals Rare Chemical collection