1-[4-(2,2-dichlorocyclopropyl)phenyl]ethan-1-one

• ChemBase ID: 101901
• Molecular Formular: C11H10Cl2O
• Molecular Mass: 229.1025
• Monoisotopic Mass: 228.0108703
• SMILES: C1(C(C1)c1ccc(C(=O)C)cc1)(Cl)Cl
• Canonical SMILES: CC(=O)c1ccc(cc1)C1CC1(Cl)Cl
• InChI: InChI=1S/C11H10Cl2O/c1-7(14)8-2-4-9(5-3-8)10-6-11(10,12)13/h2-5,10H,6H2,1H3
• InChIKey: KCKBGCSOFLKSEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2,2-dichlorocyclopropyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(2,2-dichlorocyclopropyl)phenyl]ethanone
• Synonyms: 1-[4-(2,2-dichlorocyclopropyl)phenyl]ethan-1-one

Database IDs

• CAS Number: 40641-93-8
• MDL Number: MFCD00208360
• PubChem SID: 162088018
• PubChem CID: 2728717

CALCULATED PROPERTIES

• Acid pKa: 16.15284
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8581915
• LogD (pH = 7.4): 2.8581915
• Log P: 2.8581915
• Molar Refractivity: 59.15 cm^3
• Polarizability: 22.459124 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%