methyl 4-(3,4-dichlorophenyl)-2,4-dioxobutanoate

• ChemBase ID: 41396
• Molecular Formular: C11H8Cl2O4
• Molecular Mass: 275.08482
• Monoisotopic Mass: 273.9799641
• SMILES: C(=O)(CC(=O)c1cc(c(cc1)Cl)Cl)C(=O)OC
• Canonical SMILES: COC(=O)C(=O)CC(=O)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C11H8Cl2O4/c1-17-11(16)10(15)5-9(14)6-2-3-7(12)8(13)4-6/h2-4H,5H2,1H3
• InChIKey: WKHLTIOERAWZTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(3,4-dichlorophenyl)-2,4-dioxobutanoate
• IUPAC Traditional name: methyl 4-(3,4-dichlorophenyl)-2,4-dioxobutanoate
• Synonyms: Methyl 4-(3,4-dichlorophenyl)-2,4-dioxobutanoate

Database IDs

• CAS Number: 374679-63-7
• MDL Number: MFCD03001261
• PubChem SID: 162046159
• PubChem CID: 2763944

CALCULATED PROPERTIES

• Acid pKa: 8.744315
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.299411
• LogD (pH = 7.4): 3.280448
• Log P: 3.2996583
• Molar Refractivity: 62.5296 cm^3
• Polarizability: 24.38005 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129 °C; 127-129°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%