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

• ChemBase ID: 272745
• Molecular Formular: C11H11BrO
• Molecular Mass: 239.10844
• Monoisotopic Mass: 237.99932697
• SMILES: C1(=O)c2c(CCCC1Br)cccc2
• Canonical SMILES: BrC1CCCc2c(C1=O)cccc2
• InChI: InChI=1S/C11H11BrO/c12-10-7-3-5-8-4-1-2-6-9(8)11(10)13/h1-2,4,6,10H,3,5,7H2
• InChIKey: JIIICACPFONLNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11590954
• PubChem SID: 164328655
• PubChem CID: 268886

CALCULATED PROPERTIES

• Acid pKa: 16.399578
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3947146
• LogD (pH = 7.4): 3.3947146
• Log P: 3.3947146
• Molar Refractivity: 56.4544 cm^3
• Polarizability: 21.4511 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.057

Product Information

• Purity: 95%