3-(2-bromophenyl)cyclobutan-1-one

• ChemBase ID: 259659
• Molecular Formular: C10H9BrO
• Molecular Mass: 225.08186
• Monoisotopic Mass: 223.98367691
• SMILES: C1(c2c(Br)cccc2)CC(=O)C1
• Canonical SMILES: O=C1CC(C1)c1ccccc1Br
• InChI: InChI=1S/C10H9BrO/c11-10-4-2-1-3-9(10)7-5-8(12)6-7/h1-4,7H,5-6H2
• InChIKey: BZFDEJVKRZVLKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-bromophenyl)cyclobutan-1-one
• IUPAC Traditional name: 3-(2-bromophenyl)cyclobutan-1-one
• Synonyms: 3-(2-bromophenyl)cyclobutan-1-one

Database IDs

• MDL Number: MFCD11848526
• PubChem SID: 164315569
• PubChem CID: 53403911

CALCULATED PROPERTIES

• Acid pKa: 19.164614
• 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: 19.809435 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%