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

• ChemBase ID: 253814
• Molecular Formular: C10H9FO2
• Molecular Mass: 180.1756632
• Monoisotopic Mass: 180.05865775
• SMILES: c12C(=O)CCCOc1ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)C(=O)CCCO2
• InChI: InChI=1S/C10H9FO2/c11-7-3-4-10-8(6-7)9(12)2-1-5-13-10/h3-4,6H,1-2,5H2
• InChIKey: CIPGQCNTJQBNLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-one
• IUPAC Traditional name: 7-fluoro-3,4-dihydro-2H-1-benzoxepin-5-one
• Synonyms: 7-fluoro-3,4-dihydro-1-benzoxepin-5(2H)-one

Database IDs

• CAS Number: 774-20-9
• MDL Number: MFCD08446939
• PubChem SID: 164309724
• PubChem CID: 12243564

CALCULATED PROPERTIES

• Acid pKa: 14.782074
• 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: 17.397396 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.061

Product Information

• Purity: 95%