4-chloro-1-(2-methylphenyl)butan-1-one

• ChemBase ID: 812711
• Molecular Formular: C11H13ClO
• Molecular Mass: 196.67332
• Monoisotopic Mass: 196.06549272
• SMILES: C(=O)(CCCCl)c1c(cccc1)C
• Canonical SMILES: ClCCCC(=O)c1ccccc1C
• InChI: InChI=1S/C11H13ClO/c1-9-5-2-3-6-10(9)11(13)7-4-8-12/h2-3,5-6H,4,7-8H2,1H3
• InChIKey: LPKLQNWSXICBIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-(2-methylphenyl)butan-1-one
• IUPAC Traditional name: 4-chloro-1-(2-methylphenyl)butan-1-one
• Synonyms: 4-CHLORO-1-(2-METHYLPHENYL)-1-OXOBUTANE

Database IDs

• CAS Number: 40877-13-2

CALCULATED PROPERTIES

• Acid pKa: 16.145842
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1073325
• LogD (pH = 7.4): 3.1073325
• Log P: 3.1073325
• Molar Refractivity: 55.7096 cm^3
• Polarizability: 21.323582 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%