7-chloro-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-one

• ChemBase ID: 238973
• Molecular Formular: C11H11ClO2
• Molecular Mass: 210.65684
• Monoisotopic Mass: 210.04475727
• SMILES: c12c(c(cc(c2)Cl)C)OCCCC1=O
• Canonical SMILES: Clc1cc(C)c2c(c1)C(=O)CCCO2
• InChI: InChI=1S/C11H11ClO2/c1-7-5-8(12)6-9-10(13)3-2-4-14-11(7)9/h5-6H,2-4H2,1H3
• InChIKey: BXQCAAAJCZAMKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-one
• IUPAC Traditional name: 7-chloro-9-methyl-3,4-dihydro-2H-1-benzoxepin-5-one
• Synonyms: 7-chloro-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-one

Database IDs

• MDL Number: MFCD01648762
• PubChem SID: 164294883
• PubChem CID: 4347254

CALCULATED PROPERTIES

• Acid pKa: 14.916858
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7176912
• LogD (pH = 7.4): 2.7176912
• Log P: 2.7176912
• Molar Refractivity: 55.6653 cm^3
• Polarizability: 21.337873 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.13

Product Information

• Purity: 95%