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

• ChemBase ID: 253521
• Molecular Formular: C10H9BrO2
• Molecular Mass: 241.08126
• Monoisotopic Mass: 239.97859153
• SMILES: c12c(cc(cc2)Br)OCCCC1=O
• Canonical SMILES: Brc1ccc2c(c1)OCCCC2=O
• InChI: InChI=1S/C10H9BrO2/c11-7-3-4-8-9(12)2-1-5-13-10(8)6-7/h3-4,6H,1-2,5H2
• InChIKey: LXKQMHNFHKVGAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-one
• IUPAC Traditional name: 8-bromo-3,4-dihydro-2H-1-benzoxepin-5-one
• Synonyms: 8-bromo-3,4-dihydro-1-benzoxepin-5(2H)-one

Database IDs

• MDL Number: MFCD09040560
• PubChem SID: 164309431
• PubChem CID: 10377025

CALCULATED PROPERTIES

• Acid pKa: 15.00095
• 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: 20.538202 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39 - 41°C
• Hydrophobicity(logP): 2.781

Product Information

• Purity: 95%