(2,2-dichlorocyclopropyl)(4-methylphenyl)methanone

• ChemBase ID: 79971
• Molecular Formular: C11H10Cl2O
• Molecular Mass: 229.1025
• Monoisotopic Mass: 228.0108703
• SMILES: ClC1(C(C1)C(=O)c1ccc(cc1)C)Cl
• Canonical SMILES: O=C(C1CC1(Cl)Cl)c1ccc(cc1)C
• InChI: InChI=1S/C11H10Cl2O/c1-7-2-4-8(5-3-7)10(14)9-6-11(9,12)13/h2-5,9H,6H2,1H3
• InChIKey: ZRLYUJGXCPMEMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,2-dichlorocyclopropyl)(4-methylphenyl)methanone
• IUPAC Traditional name: (2,2-dichlorocyclopropyl)(4-methylphenyl)methanone
• Synonyms: (2,2-dichlorocyclopropyl)(4-methylphenyl)methanone

Database IDs

• MDL Number: MFCD00218857
• PubChem SID: 162044734
• PubChem CID: 2775676

CALCULATED PROPERTIES

• Acid pKa: 12.457104
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5624304
• LogD (pH = 7.4): 3.5624266
• Log P: 3.5624304
• Molar Refractivity: 59.0696 cm^3
• Polarizability: 22.46272 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true