3-chlorooxan-4-one

• ChemBase ID: 799344
• Molecular Formular: C5H7ClO2
• Molecular Mass: 134.56088
• Monoisotopic Mass: 134.01345714
• SMILES: O1CC(C(=O)CC1)Cl
• Canonical SMILES: O=C1CCOCC1Cl
• InChI: InChI=1S/C5H7ClO2/c6-4-3-8-2-1-5(4)7/h4H,1-3H2
• InChIKey: GUHAJPZAYADBSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chlorooxan-4-one
• IUPAC Traditional name: 3-chlorooxan-4-one
• Synonyms: 3-Chloro-tetrahydro-pyran-4-one

Database IDs

• CAS Number: 160427-98-5

CALCULATED PROPERTIES

• Acid pKa: 15.6138525
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.74694616
• LogD (pH = 7.4): 0.74694616
• Log P: 0.74694616
• Molar Refractivity: 29.8771 cm^3
• Polarizability: 11.916508 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%