1-chloropentan-2-one

• ChemBase ID: 265687
• Molecular Formular: C5H9ClO
• Molecular Mass: 120.57736
• Monoisotopic Mass: 120.03419259
• SMILES: O=C(CCl)CCC
• Canonical SMILES: CCCC(=O)CCl
• InChI: InChI=1S/C5H9ClO/c1-2-3-5(7)4-6/h2-4H2,1H3
• InChIKey: MGTGUEKJBFTQQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloropentan-2-one
• IUPAC Traditional name: 1-chloropentan-2-one
• Synonyms: 1-chloropentan-2-one

Database IDs

• MDL Number: MFCD16167605
• PubChem SID: 164321597
• PubChem CID: 11286463

CALCULATED PROPERTIES

• Acid pKa: 16.977749
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7887281
• LogD (pH = 7.4): 1.7887281
• Log P: 1.7887281
• Molar Refractivity: 30.1759 cm^3
• Polarizability: 11.864399 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.963

Product Information

• Purity: 95%