8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-one

• ChemBase ID: 264775
• Molecular Formular: C10H8Cl2O2
• Molecular Mass: 231.07532
• Monoisotopic Mass: 229.99013486
• SMILES: c12c(C(=O)CCCO2)ccc(c1Cl)Cl
• Canonical SMILES: O=C1CCCOc2c1ccc(c2Cl)Cl
• InChI: InChI=1S/C10H8Cl2O2/c11-7-4-3-6-8(13)2-1-5-14-10(6)9(7)12/h3-4H,1-2,5H2
• InChIKey: JPQBKYMLYPSYKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-one
• IUPAC Traditional name: 8,9-dichloro-3,4-dihydro-2H-1-benzoxepin-5-one
• Synonyms: 8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-one

Database IDs

• MDL Number: MFCD11207524
• PubChem SID: 164320685
• PubChem CID: 43154966

CALCULATED PROPERTIES

• Acid pKa: 14.910119
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8083143
• LogD (pH = 7.4): 2.8083143
• Log P: 2.8083143
• Molar Refractivity: 55.4289 cm^3
• Polarizability: 21.564442 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): 3.238

Product Information

• Purity: 95%