2-chloro-1-cyclopropylbutane-1,3-dione

• ChemBase ID: 65397
• Molecular Formular: C7H9ClO2
• Molecular Mass: 160.59816
• Monoisotopic Mass: 160.02910721
• SMILES: C(C(=O)C)(C(=O)C1CC1)Cl
• Canonical SMILES: ClC(C(=O)C1CC1)C(=O)C
• InChI: InChI=1S/C7H9ClO2/c1-4(9)6(8)7(10)5-2-3-5/h5-6H,2-3H2,1H3
• InChIKey: NUMZQGFCEWHHCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-cyclopropylbutane-1,3-dione
• IUPAC Traditional name: 2-chloro-1-cyclopropylbutane-1,3-dione
• Synonyms: 2-Chloro-1-cyclopropyl-1,3-butanedione

Database IDs

• CAS Number: 473924-31-1
• MDL Number: MFCD16875450
• PubChem SID: 162031136
• PubChem CID: 21949831

CALCULATED PROPERTIES

• Acid pKa: 6.5956454
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7138765
• LogD (pH = 7.4): 0.8821363
• Log P: 1.7473634
• Molar Refractivity: 37.8784 cm^3
• Polarizability: 14.94861 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%