1-{4-[(1S,2S)-2-bromocyclopropyl]phenyl}ethan-1-one

• ChemBase ID: 79972
• Molecular Formular: C11H11BrO
• Molecular Mass: 239.10844
• Monoisotopic Mass: 237.99932697
• SMILES: O=C(c1ccc(cc1)[C@@H]1C[C@@H]1Br)C
• Canonical SMILES: Br[C@H]1C[C@H]1c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C11H11BrO/c1-7(13)8-2-4-9(5-3-8)10-6-11(10)12/h2-5,10-11H,6H2,1H3/t10-,11-/m0/s1
• InChIKey: IZPFRNGYGYSBPA-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(1S,2S)-2-bromocyclopropyl]phenyl}ethan-1-one
• IUPAC Traditional name: 1-{4-[(1S,2S)-2-bromocyclopropyl]phenyl}ethanone
• Synonyms: 1-[4-(2-bromocyclopropyl)phenyl]ethan-1-one

Database IDs

• MDL Number: MFCD00218858
• PubChem SID: 162044735
• PubChem CID: 2775678

CALCULATED PROPERTIES

• Acid pKa: 16.187012
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.543499
• LogD (pH = 7.4): 2.543499
• Log P: 2.543499
• Molar Refractivity: 56.4764 cm^3
• Polarizability: 21.445692 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true