methyl (2Z)-2-[(2-chlorophenyl)methylidene]-3-oxobutanoate

• ChemBase ID: 799218
• Molecular Formular: C12H11ClO3
• Molecular Mass: 238.66694
• Monoisotopic Mass: 238.03967189
• SMILES: C(=O)(/C(=C\c1c(cccc1)Cl)/C(=O)C)OC
• Canonical SMILES: COC(=O)/C(=C\c1ccccc1Cl)/C(=O)C
• InChI: InChI=1S/C12H11ClO3/c1-8(14)10(12(15)16-2)7-9-5-3-4-6-11(9)13/h3-7H,1-2H3/b10-7-
• InChIKey: MNMKWCPLHQYQLU-YFHOEESVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2Z)-2-[(2-chlorophenyl)methylidene]-3-oxobutanoate
• IUPAC Traditional name: methyl (2Z)-2-[(2-chlorophenyl)methylidene]-3-oxobutanoate
• Synonyms: (Z)-methyl 2-(2-chlorobenzylidene)-3-oxobutanoate

Database IDs

• CAS Number: 67593-46-8

CALCULATED PROPERTIES

• Acid pKa: 18.420734
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.036227
• LogD (pH = 7.4): 3.036227
• Log P: 3.036227
• Molar Refractivity: 62.2592 cm^3
• Polarizability: 23.938274 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%