3-(4-bromophenyl)cyclopentan-1-one

• ChemBase ID: 810741
• Molecular Formular: C11H11BrO
• Molecular Mass: 239.10844
• Monoisotopic Mass: 237.99932697
• SMILES: C1(=O)CC(CC1)c1ccc(cc1)Br
• Canonical SMILES: O=C1CCC(C1)c1ccc(cc1)Br
• InChI: InChI=1S/C11H11BrO/c12-10-4-1-8(2-5-10)9-3-6-11(13)7-9/h1-2,4-5,9H,3,6-7H2
• InChIKey: AJKPXKHWCHZLSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromophenyl)cyclopentan-1-one
• IUPAC Traditional name: 3-(4-bromophenyl)cyclopentan-1-one
• Synonyms: 3-(4-BROMOPHENYL)CYCLOPENTANONE

Database IDs

• CAS Number: 909248-46-0

CALCULATED PROPERTIES

• Acid pKa: 19.964825
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2332013
• LogD (pH = 7.4): 3.2332013
• Log P: 3.2332013
• Molar Refractivity: 55.9128 cm^3
• Polarizability: 21.628962 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%