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

• ChemBase ID: 268754
• Molecular Formular: C10H10O2
• Molecular Mass: 162.1852
• Monoisotopic Mass: 162.06807956
• SMILES: c12C(=O)CCCOc1cccc2
• Canonical SMILES: O=C1CCCOc2c1cccc2
• InChI: InChI=1S/C10H10O2/c11-9-5-3-7-12-10-6-2-1-4-8(9)10/h1-2,4,6H,3,5,7H2
• InChIKey: KNTMEDNZPJADJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01648756
• PubChem SID: 164324664
• PubChem CID: 315575

CALCULATED PROPERTIES

• Acid pKa: 15.043808
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6002251
• LogD (pH = 7.4): 1.600225
• Log P: 1.6002251
• Molar Refractivity: 45.8193 cm^3
• Polarizability: 17.692099 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.876

Product Information

• Purity: 95%