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

• ChemBase ID: 247068
• Molecular Formular: C10H9ClO2
• Molecular Mass: 196.63026
• Monoisotopic Mass: 196.02910721
• SMILES: c12c(cc(cc2)Cl)OCCCC1=O
• Canonical SMILES: Clc1ccc2c(c1)OCCCC2=O
• InChI: InChI=1S/C10H9ClO2/c11-7-3-4-8-9(12)2-1-5-13-10(8)6-7/h3-4,6H,1-2,5H2
• InChIKey: GBEJJWHKEWTRSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01648757
• PubChem SID: 164302978
• PubChem CID: 4073548

CALCULATED PROPERTIES

• Acid pKa: 15.005658
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2042696
• LogD (pH = 7.4): 2.2042696
• Log P: 2.2042696
• Molar Refractivity: 50.6241 cm^3
• Polarizability: 19.588661 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.631

Product Information

• Purity: 95%