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

• ChemBase ID: 65294
• Molecular Formular: C10H9BrO2
• Molecular Mass: 241.08126
• Monoisotopic Mass: 239.97859153
• SMILES: c1(ccc2c(c1)C(=O)CCCO2)Br
• Canonical SMILES: Brc1ccc2c(c1)C(=O)CCCO2
• InChI: InChI=1S/C10H9BrO2/c11-7-3-4-10-8(6-7)9(12)2-1-5-13-10/h3-4,6H,1-2,5H2
• InChIKey: JMIWCASGALGDMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-one
• IUPAC Traditional name: 7-bromo-3,4-dihydro-2H-1-benzoxepin-5-one
• Synonyms: 7-Bromo-3,4-dihydro-2H-benzo[b]oxepin-5-one; 7-bromo-3,4-dihydro-1-benzoxepin-5(2H)-one

Database IDs

• CAS Number: 55580-08-0
• MDL Number: MFCD08446940
• PubChem SID: 162031033
• PubChem CID: 10681548

CALCULATED PROPERTIES

• Acid pKa: 14.916283
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3689775
• LogD (pH = 7.4): 2.3689775
• Log P: 2.3689775
• Molar Refractivity: 53.4421 cm^3
• Polarizability: 20.538097 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.781

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%