3-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-one

• ChemBase ID: 796210
• Molecular Formular: C11H11BrO
• Molecular Mass: 239.10844
• Monoisotopic Mass: 237.99932697
• SMILES: c1cc(cc2C(=O)CCCCc12)Br
• Canonical SMILES: Brc1ccc2c(c1)C(=O)CCCC2
• InChI: InChI=1S/C11H11BrO/c12-9-6-5-8-3-1-2-4-11(13)10(8)7-9/h5-7H,1-4H2
• InChIKey: BBLCBJCONMZHBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-one
• IUPAC Traditional name: 3-bromo-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
• Synonyms: 3-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-one

Database IDs

• CAS Number: 87779-78-0

CALCULATED PROPERTIES

• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 17.047775
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.494446
• LogD (pH = 7.4): 3.494446
• Log P: 3.494446
• Molar Refractivity: 56.5505 cm^3
• Polarizability: 21.53878 Å^3

PROPERTIES

Product Information

• Purity: 98%