8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-ol

• ChemBase ID: 237560
• Molecular Formular: C10H11BrO2
• Molecular Mass: 243.09714
• Monoisotopic Mass: 241.99424159
• SMILES: c12c(cc(cc1)Br)OCCCC2O
• Canonical SMILES: Brc1ccc2c(c1)OCCCC2O
• InChI: InChI=1S/C10H11BrO2/c11-7-3-4-8-9(12)2-1-5-13-10(8)6-7/h3-4,6,9,12H,1-2,5H2
• InChIKey: AKQLFBDVHAOWOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
• IUPAC Traditional name: 8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
• Synonyms: 8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-ol

Database IDs

• MDL Number: MFCD12047716
• PubChem SID: 164293470
• PubChem CID: 43753531

CALCULATED PROPERTIES

• Acid pKa: 14.20008
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.282542
• LogD (pH = 7.4): 2.282542
• Log P: 2.282542
• Molar Refractivity: 54.1711 cm^3
• Polarizability: 21.082418 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75°C
• Hydrophobicity(logP): 2.53

Product Information

• Purity: 95%