2-(3,4-dichlorophenyl)cyclopentan-1-one

• ChemBase ID: 247125
• Molecular Formular: C11H10Cl2O
• Molecular Mass: 229.1025
• Monoisotopic Mass: 228.0108703
• SMILES: c1(cc(c(cc1)Cl)Cl)C1C(=O)CCC1
• Canonical SMILES: O=C1CCCC1c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C11H10Cl2O/c12-9-5-4-7(6-10(9)13)8-2-1-3-11(8)14/h4-6,8H,1-3H2
• InChIKey: NEXVKWCBIWGQTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dichlorophenyl)cyclopentan-1-one
• IUPAC Traditional name: 2-(3,4-dichlorophenyl)cyclopentan-1-one
• Synonyms: 2-(3,4-dichlorophenyl)cyclopentan-1-one

Database IDs

• MDL Number: MFCD15527072
• PubChem SID: 164303035
• PubChem CID: 62604203

CALCULATED PROPERTIES

• Acid pKa: 15.764627
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9285052
• LogD (pH = 7.4): 3.9285052
• Log P: 3.9285052
• Molar Refractivity: 57.9255 cm^3
• Polarizability: 22.662436 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65°C
• Hydrophobicity(logP): 3.24

Product Information

• Purity: 95%