1,5-dichloropentan-3-one

• ChemBase ID: 293788
• Molecular Formular: C5H8Cl2O
• Molecular Mass: 155.02242
• Monoisotopic Mass: 153.99522024
• SMILES: O=C(CCCl)CCCl
• Canonical SMILES: ClCCC(=O)CCCl
• InChI: InChI=1S/C5H8Cl2O/c6-3-1-5(8)2-4-7/h1-4H2
• InChIKey: LYJQMHVYFFZQGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dichloropentan-3-one
• IUPAC Traditional name: 1,5-dichloropentan-3-one
• Synonyms: 1,5-Dichloropentan-3-one

Database IDs

• CAS Number: 3592-25-4
• MDL Number: MFCD06659623
• PubChem SID: 180679319
• PubChem CID: 561190

CALCULATED PROPERTIES

• Acid pKa: 18.462667
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6549929
• LogD (pH = 7.4): 1.6549929
• Log P: 1.6549929
• Molar Refractivity: 35.1 cm^3
• Polarizability: 13.766903 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%