2-chlorocyclopentane-1,3-dione

• ChemBase ID: 248526
• Molecular Formular: C5H5ClO2
• Molecular Mass: 132.545
• Monoisotopic Mass: 131.99780708
• SMILES: C1(C(=O)CCC1=O)Cl
• Canonical SMILES: ClC1C(=O)CCC1=O
• InChI: InChI=1S/C5H5ClO2/c6-5-3(7)1-2-4(5)8/h5H,1-2H2
• InChIKey: FWDLMRDORLZFOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chlorocyclopentane-1,3-dione
• IUPAC Traditional name: 2-chlorocyclopentane-1,3-dione
• Synonyms: 2-chlorocyclopentane-1,3-dione

Database IDs

• MDL Number: MFCD11977326
• PubChem SID: 164304436
• PubChem CID: 583435

CALCULATED PROPERTIES

• Acid pKa: 6.356832
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9592863
• LogD (pH = 7.4): -0.0608372
• Log P: 1.0157757
• Molar Refractivity: 28.7288 cm^3
• Polarizability: 11.322508 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.18

Product Information

• Purity: 95%