methyl 4-(4-methoxyphenyl)-2,4-dioxobutanoate

• ChemBase ID: 42257
• Molecular Formular: C12H12O5
• Molecular Mass: 236.22068
• Monoisotopic Mass: 236.06847348
• SMILES: C(=O)(CC(=O)c1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)CC(=O)C(=O)OC
• InChI: InChI=1S/C12H12O5/c1-16-9-5-3-8(4-6-9)10(13)7-11(14)12(15)17-2/h3-6H,7H2,1-2H3
• InChIKey: RSKKVNLCWKPWEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(4-methoxyphenyl)-2,4-dioxobutanoate
• IUPAC Traditional name: methyl 4-(4-methoxyphenyl)-2,4-dioxobutanoate
• Synonyms: Methyl 4-(4-methoxyphenyl)-2,4-dioxobutanoate

Database IDs

• CAS Number: 39757-31-8
• MDL Number: MFCD04967380
• PubChem SID: 162047020
• PubChem CID: 308121

CALCULATED PROPERTIES

• Acid pKa: 9.071619
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9337813
• LogD (pH = 7.4): 1.9247503
• Log P: 1.9338976
• Molar Refractivity: 59.3832 cm^3
• Polarizability: 23.00985 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C; 96 - 98 °C; 96-98°C
• Hydrophobicity(logP): 1.518

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%; 95%