sodium 3-(3-methylphenyl)propanoate

• ChemBase ID: 801396
• Molecular Formular: C10H11NaO2
• Molecular Mass: 186.18291
• Monoisotopic Mass: 186.06567387
• SMILES: C(=O)(CCc1cc(ccc1)C)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)CCc1cccc(c1)C.[Na+]
• InChI: InChI=1S/C10H12O2.Na/c1-8-3-2-4-9(7-8)5-6-10(11)12;/h2-4,7H,5-6H2,1H3,(H,11,12);/q;+1/p-1
• InChIKey: DWJPZBMMMDAKSS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-(3-methylphenyl)propanoate
• IUPAC Traditional name: sodium 3-(3-methylphenyl)propanoate
• Synonyms: SODIUM 3-(3-METHYLPHENYL)PROPANOATE

CALCULATED PROPERTIES

• Acid pKa: 4.8487053
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8307647
• LogD (pH = 7.4): 0.059893917
• Log P: 2.5689843
• Molar Refractivity: 57.8449 cm^3
• Polarizability: 18.0138 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%