4-(4-chlorophenyl)butan-2-one

• ChemBase ID: 52347
• Molecular Formular: C10H11ClO
• Molecular Mass: 182.64674
• Monoisotopic Mass: 182.04984265
• SMILES: CC(=O)CCc1ccc(cc1)Cl
• Canonical SMILES: CC(=O)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C10H11ClO/c1-8(12)2-3-9-4-6-10(11)7-5-9/h4-7H,2-3H2,1H3
• InChIKey: NHWRHEOCEWDYPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)butan-2-one
• IUPAC Traditional name: 4-(4-chlorophenyl)butan-2-one
• Synonyms: 4-(4-Chlorophenyl)-2-butanone

Database IDs

• CAS Number: 3506-75-0
• MDL Number: MFCD04004150
• PubChem SID: 162057110
• PubChem CID: 219277

CALCULATED PROPERTIES

• Acid pKa: 19.591543
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.989233
• LogD (pH = 7.4): 2.989233
• Log P: 2.989233
• Molar Refractivity: 50.3225 cm^3
• Polarizability: 19.623997 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false