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

• ChemBase ID: 249106
• Molecular Formular: C10H9FO2
• Molecular Mass: 180.1756632
• Monoisotopic Mass: 180.05865775
• SMILES: c12c(cc(cc2)F)OCCCC1=O
• Canonical SMILES: Fc1ccc2c(c1)OCCCC2=O
• InChI: InChI=1S/C10H9FO2/c11-7-3-4-8-9(12)2-1-5-13-10(8)6-7/h3-4,6H,1-2,5H2
• InChIKey: MZXMTGIFAONJNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19285320
• PubChem SID: 164305016
• PubChem CID: 14661622

CALCULATED PROPERTIES

• Acid pKa: 15.094933
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.742927
• LogD (pH = 7.4): 1.742927
• Log P: 1.742927
• Molar Refractivity: 46.0357 cm^3
• Polarizability: 17.396877 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37 - 39°C
• Hydrophobicity(logP): 2.061

Product Information

• Purity: 95%