2-chloro-1,3-dicyclopropylpropane-1,3-dione

• ChemBase ID: 65396
• Molecular Formular: C9H11ClO2
• Molecular Mass: 186.63544
• Monoisotopic Mass: 186.04475727
• SMILES: C(C(=O)C1CC1)(C(=O)C1CC1)Cl
• Canonical SMILES: ClC(C(=O)C1CC1)C(=O)C1CC1
• InChI: InChI=1S/C9H11ClO2/c10-7(8(11)5-1-2-5)9(12)6-3-4-6/h5-7H,1-4H2
• InChIKey: XKTWRKULUNAHBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1,3-dicyclopropylpropane-1,3-dione
• IUPAC Traditional name: 2-chloro-1,3-dicyclopropylpropane-1,3-dione
• Synonyms: 2-Chloro-1,3-dicyclopropylpropane-1,3-dione

Database IDs

• CAS Number: 473924-29-7
• MDL Number: MFCD13172692
• PubChem SID: 162031135
• PubChem CID: 21949867

CALCULATED PROPERTIES

• Acid pKa: 6.603886
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.494279
• LogD (pH = 7.4): 1.6690007
• Log P: 2.5271597
• Molar Refractivity: 45.2776 cm^3
• Polarizability: 17.886719 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 96%