(2E)-1-phenyl-3-(sodiooxy)prop-2-en-1-one

• ChemBase ID: 236722
• Molecular Formular: C9H7NaO2
• Molecular Mass: 170.14045
• Monoisotopic Mass: 170.03437375
• SMILES: C(=O)(/C=C/O[Na])c1ccccc1
• Canonical SMILES: [Na]O/C=C/C(=O)c1ccccc1
• InChI: InChI=1S/C9H8O2.Na/c10-7-6-9(11)8-4-2-1-3-5-8;/h1-7,10H;/q;+1/p-1/b7-6+
• InChIKey: PEVYPQDPWKPGJN-UHDJGPCESA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-phenyl-3-(sodiooxy)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-phenyl-3-(sodiooxy)prop-2-en-1-one
• Synonyms: sodium 3-phenyl-3-oxo-propen-1-olate

Database IDs

• MDL Number: MFCD00234533
• PubChem SID: 164292632
• PubChem CID: 6374392

CALCULATED PROPERTIES

• Acid pKa: 16.804092
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9651
• LogD (pH = 7.4): 1.9651
• Log P: 1.9651
• Molar Refractivity: 41.8718 cm^3
• Polarizability: 17.997925 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 253 - 255°C
• Hydrophobicity(logP): 0.937

Product Information

• Purity: 95%