(2,2-dichloro-3-methylcyclopropyl)(phenyl)methanone

• ChemBase ID: 79970
• Molecular Formular: C11H10Cl2O
• Molecular Mass: 229.1025
• Monoisotopic Mass: 228.0108703
• SMILES: ClC1(C(C1C)C(=O)c1ccccc1)Cl
• Canonical SMILES: CC1C(C1(Cl)Cl)C(=O)c1ccccc1
• InChI: InChI=1S/C11H10Cl2O/c1-7-9(11(7,12)13)10(14)8-5-3-2-4-6-8/h2-7,9H,1H3
• InChIKey: UKDORDFTBJYAHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,2-dichloro-3-methylcyclopropyl)(phenyl)methanone
• IUPAC Traditional name: (2,2-dichloro-3-methylcyclopropyl)(phenyl)methanone
• Synonyms: (2,2-dichloro-3-methylcyclopropyl)(phenyl)methanone

Database IDs

• MDL Number: MFCD00218856
• PubChem SID: 162044733
• PubChem CID: 2775674

CALCULATED PROPERTIES

• Acid pKa: 12.714702
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5283325
• LogD (pH = 7.4): 3.5283306
• Log P: 3.5283327
• Molar Refractivity: 58.4448 cm^3
• Polarizability: 22.53716 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true