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

• ChemBase ID: 259654
• Molecular Formular: C10H9BrO
• Molecular Mass: 225.08186
• Monoisotopic Mass: 223.98367691
• SMILES: C1(c2cc(Br)ccc2)CC(=O)C1
• Canonical SMILES: O=C1CC(C1)c1cccc(c1)Br
• InChI: InChI=1S/C10H9BrO/c11-9-3-1-2-7(4-9)8-5-10(12)6-8/h1-4,8H,5-6H2
• InChIKey: RLKCJCIUTBLVRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08706340
• PubChem SID: 164315564
• PubChem CID: 17750101

CALCULATED PROPERTIES

• Acid pKa: 19.398987
• 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: 19.808723 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%