(1-bromocyclobutyl)(phenyl)methanone

• ChemBase ID: 112299
• Molecular Formular: C11H11BrO
• Molecular Mass: 239.10844
• Monoisotopic Mass: 237.99932697
• SMILES: BrC1(CCC1)C(=O)c1ccccc1
• Canonical SMILES: O=C(C1(Br)CCC1)c1ccccc1
• InChI: InChI=1S/C11H11BrO/c12-11(7-4-8-11)10(13)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
• InChIKey: QRQXQUHNYPUQQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-bromocyclobutyl)(phenyl)methanone
• IUPAC Traditional name: (1-bromocyclobutyl)(phenyl)methanone
• Synonyms: α-BROMOCYCLOBUTYL PHENYL KETONE

Database IDs

• CAS Number: 51175-78-1
• PubChem SID: 162097446
• PubChem CID: 279719

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3920128
• LogD (pH = 7.4): 3.3920128
• Log P: 3.3920128
• Molar Refractivity: 56.0495 cm^3
• Polarizability: 21.524784 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05223406

MP Biomedicals Rare Chemical collection