propan-2-yl 4-chloro-3-oxobutanoate

• ChemBase ID: 85692
• Molecular Formular: C7H11ClO3
• Molecular Mass: 178.61344
• Monoisotopic Mass: 178.03967189
• SMILES: O=C(CC(=O)CCl)OC(C)C
• Canonical SMILES: ClCC(=O)CC(=O)OC(C)C
• InChI: InChI=1S/C7H11ClO3/c1-5(2)11-7(10)3-6(9)4-8/h5H,3-4H2,1-2H3
• InChIKey: GSNGPDOWIOPXDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 4-chloro-3-oxobutanoate
• IUPAC Traditional name: isopropyl 4-chloro-3-oxobutanoate
• Synonyms: isopropyl 4-chloro-3-oxobutanoate

Database IDs

• CAS Number: 41051-20-1
• MDL Number: MFCD00052189
• PubChem SID: 162072808
• PubChem CID: 2795580

CALCULATED PROPERTIES

• Acid pKa: 8.934953
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.688303
• LogD (pH = 7.4): 1.6759804
• Log P: 1.4551291
• Molar Refractivity: 41.2286 cm^3
• Polarizability: 16.403828 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: TECH