9-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-one

• ChemBase ID: 266175
• Molecular Formular: C10H9BrO2
• Molecular Mass: 241.08126
• Monoisotopic Mass: 239.97859153
• SMILES: c12c(OCCCC1=O)c(Br)ccc2
• Canonical SMILES: O=C1CCCOc2c1cccc2Br
• InChI: InChI=1S/C10H9BrO2/c11-8-4-1-3-7-9(12)5-2-6-13-10(7)8/h1,3-4H,2,5-6H2
• InChIKey: QRVUNSFWSWJJHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-one
• IUPAC Traditional name: 9-bromo-3,4-dihydro-2H-1-benzoxepin-5-one
• Synonyms: 9-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-one

Database IDs

• MDL Number: MFCD11206490
• PubChem SID: 164322085
• PubChem CID: 43153232

CALCULATED PROPERTIES

• Acid pKa: 14.929754
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3689775
• LogD (pH = 7.4): 2.3689775
• Log P: 2.3689775
• Molar Refractivity: 53.4421 cm^3
• Polarizability: 20.545263 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.781

Product Information

• Purity: 95%