2-chloro-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethan-1-one

• ChemBase ID: 19034
• Molecular Formular: C11H11ClO3
• Molecular Mass: 226.65624
• Monoisotopic Mass: 226.03967189
• SMILES: c12cc(C(=O)CCl)ccc1OCCCO2
• Canonical SMILES: ClCC(=O)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C11H11ClO3/c12-7-9(13)8-2-3-10-11(6-8)15-5-1-4-14-10/h2-3,6H,1,4-5,7H2
• InChIKey: SPKGWHDVENEFOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone
• Synonyms: 2-Chloro-1-(3,4-dihydro-2H-benzo[b][1,4]dioxepin-7-yl)-ethanone

Database IDs

• MDL Number: MFCD07400595
• PubChem SID: 160982341
• PubChem CID: 6497061

CALCULATED PROPERTIES

• Acid pKa: 15.411569
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6413294
• LogD (pH = 7.4): 1.6413294
• Log P: 1.6413294
• Molar Refractivity: 57.0368 cm^3
• Polarizability: 22.08261 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false