2-chlorocyclobutan-1-one

• ChemBase ID: 164715
• Molecular Formular: C4H5ClO
• Molecular Mass: 104.5349
• Monoisotopic Mass: 104.00289246
• SMILES: C1CC(=O)C1Cl
• Canonical SMILES: O=C1CCC1Cl
• InChI: InChI=1S/C4H5ClO/c5-3-1-2-4(3)6/h3H,1-2H2
• InChIKey: CGHOAAYJDWPGRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chlorocyclobutan-1-one
• IUPAC Traditional name: 2-chlorocyclobutan-1-one
• Synonyms: 2-Chlorocyclobutanone; 2-Chloro Cyclobutanone

Database IDs

• CAS Number: 20686-67-3
• PubChem SID: 162258850
• PubChem CID: 12615517

CALCULATED PROPERTIES

• Acid pKa: 16.843561
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.0825828
• LogD (pH = 7.4): 1.0825828
• Log P: 1.0825828
• Molar Refractivity: 23.5886 cm^3
• Polarizability: 9.339167 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C427580

A halocyclobutanone used in fluorescence excitation study.

REFERENCES

• Durig, J.R., et al.: J. Mol. Spectros., 27, 95 (1968)