sodium (1E)-3-(4-methylphenyl)-3-oxoprop-1-en-1-olate

• ChemBase ID: 249753
• Molecular Formular: C10H9NaO2
• Molecular Mass: 184.16703
• Monoisotopic Mass: 184.05002381
• SMILES: C(=O)(/C=C/[O-])c1ccc(cc1)C.[Na+]
• Canonical SMILES: [O-]/C=C/C(=O)c1ccc(cc1)C.[Na+]
• InChI: InChI=1S/C10H10O2.Na/c1-8-2-4-9(5-3-8)10(12)6-7-11;/h2-7,11H,1H3;/q;+1/p-1/b7-6+
• InChIKey: BRHNJVDGFGSGKP-UHDJGPCESA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (1E)-3-(4-methylphenyl)-3-oxoprop-1-en-1-olate
• IUPAC Traditional name: sodium (1E)-3-(4-methylphenyl)-3-oxoprop-1-en-1-olate
• Synonyms: sodium (1E)-3-(4-methylphenyl)-3-oxoprop-1-en-1-olate

Database IDs

• MDL Number: MFCD08270249
• PubChem SID: 164305663
• PubChem CID: 23670828

CALCULATED PROPERTIES

• Acid pKa: 8.421233
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.209675
• LogD (pH = 7.4): 2.1707027
• Log P: 2.2101953
• Molar Refractivity: 58.6777 cm^3
• Polarizability: 17.766848 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 1.44

Product Information

• Purity: 95%