(2E)-1-(4-chlorophenyl)-3-(sodiooxy)prop-2-en-1-one

• ChemBase ID: 232401
• Molecular Formular: C9H6ClNaO2
• Molecular Mass: 204.58551
• Monoisotopic Mass: 203.99540139
• SMILES: C(=O)(/C=C/O[Na])c1ccc(cc1)Cl
• Canonical SMILES: [Na]O/C=C/C(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C9H7ClO2.Na/c10-8-3-1-7(2-4-8)9(12)5-6-11;/h1-6,11H;/q;+1/p-1/b6-5+
• InChIKey: LYOIELAPKWHZLI-IPZCTEOASA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-(4-chlorophenyl)-3-(sodiooxy)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-(4-chlorophenyl)-3-(sodiooxy)prop-2-en-1-one
• Synonyms: sodium 3-(4-chloro-phenyl)-3-oxo-propen-1-olate

Database IDs

• MDL Number: MFCD04621494
• PubChem SID: 164288311
• PubChem CID: 6370233

CALCULATED PROPERTIES

• Acid pKa: 16.760944
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4831
• LogD (pH = 7.4): 2.4831
• Log P: 2.4831
• Molar Refractivity: 46.6766 cm^3
• Polarizability: 19.894205 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.726

Product Information

• Purity: 95%