7,9-difluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-one

• ChemBase ID: 239019
• Molecular Formular: C10H8F2O2
• Molecular Mass: 198.1661264
• Monoisotopic Mass: 198.04923594
• SMILES: c12c(c(cc(c2)F)F)OCCCC1=O
• Canonical SMILES: Fc1cc(F)c2c(c1)C(=O)CCCO2
• InChI: InChI=1S/C10H8F2O2/c11-6-4-7-9(13)2-1-3-14-10(7)8(12)5-6/h4-5H,1-3H2
• InChIKey: AINGTXOPIXMSHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,9-difluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-one
• IUPAC Traditional name: 7,9-difluoro-3,4-dihydro-2H-1-benzoxepin-5-one
• Synonyms: 7,9-difluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-one

Database IDs

• MDL Number: MFCD11207533
• PubChem SID: 164294929
• PubChem CID: 14661623

CALCULATED PROPERTIES

• Acid pKa: 14.564908
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8856289
• LogD (pH = 7.4): 1.8856288
• Log P: 1.8856289
• Molar Refractivity: 46.2521 cm^3
• Polarizability: 17.18933 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.218

Product Information

• Purity: 95%