3-(chloromethyl)cyclobutan-1-one

• ChemBase ID: 259795
• Molecular Formular: C5H7ClO
• Molecular Mass: 118.56148
• Monoisotopic Mass: 118.01854252
• SMILES: C1(=O)CC(C1)CCl
• Canonical SMILES: ClCC1CC(=O)C1
• InChI: InChI=1S/C5H7ClO/c6-3-4-1-5(7)2-4/h4H,1-3H2
• InChIKey: WGNWWGRZUVTWEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)cyclobutan-1-one
• IUPAC Traditional name: 3-(chloromethyl)cyclobutan-1-one
• Synonyms: 3-(chloromethyl)cyclobutan-1-one

Database IDs

• MDL Number: MFCD11858225
• PubChem SID: 164315705
• PubChem CID: 10630466

CALCULATED PROPERTIES

• Acid pKa: 18.785677
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.881943
• LogD (pH = 7.4): 0.881943
• Log P: 0.881943
• Molar Refractivity: 28.4967 cm^3
• Polarizability: 11.153974 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.279

Product Information

• Purity: 95%