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

• ChemBase ID: 259649
• Molecular Formular: C10H9BrO
• Molecular Mass: 225.08186
• Monoisotopic Mass: 223.98367691
• SMILES: C1(c2ccc(cc2)Br)CC(=O)C1
• Canonical SMILES: O=C1CC(C1)c1ccc(cc1)Br
• InChI: InChI=1S/C10H9BrO/c11-9-3-1-7(2-4-9)8-5-10(12)6-8/h1-4,8H,5-6H2
• InChIKey: FOQRHYVNXUDNKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromophenyl)cyclobutan-1-one
• IUPAC Traditional name: 3-(4-bromophenyl)cyclobutan-1-one
• Synonyms: 3-(4-bromophenyl)cyclobutan-1-one; 3-(4-Bromo-phenyl)-cyclobutanone

Database IDs

• CAS Number: 254892-91-6
• MDL Number: MFCD04038979
• PubChem SID: 164315559
• PubChem CID: 4589695

CALCULATED PROPERTIES

• Acid pKa: 19.468126
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7886326
• LogD (pH = 7.4): 2.7886326
• Log P: 2.7886326
• Molar Refractivity: 51.3118 cm^3
• Polarizability: 19.808699 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.168

Product Information

• Purity: 95%; 97%