4-chlorobutan-2-one

• ChemBase ID: 108798
• Molecular Formular: C4H7ClO
• Molecular Mass: 106.55078
• Monoisotopic Mass: 106.01854252
• SMILES: CC(=O)CCCl
• Canonical SMILES: CC(=O)CCCl
• InChI: InChI=1S/C4H7ClO/c1-4(6)2-3-5/h2-3H2,1H3
• InChIKey: MAGOYBJJLVSJIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chlorobutan-2-one
• IUPAC Traditional name: 4-chloro-2-butanone
• Synonyms: 4-CHLORO-2-BUTANONE; 4-CHLORO-2-BUTANONE; β-氯代丁酮

Database IDs

• CAS Number: 6322-49-2
• EC Number: 228-680-6
• PubChem SID: 162094424
• PubChem CID: 80608

CALCULATED PROPERTIES

• Acid pKa: 18.952478
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.88063633
• LogD (pH = 7.4): 0.88063633
• Log P: 0.88063633
• Molar Refractivity: 25.6474 cm^3
• Polarizability: 10.038063 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05208764

MP Biomedicals Rare Chemical collection