2-bromo-1-(2,3-dihydro-1H-inden-5-yl)ethan-1-one

• ChemBase ID: 265980
• Molecular Formular: C11H11BrO
• Molecular Mass: 239.10844
• Monoisotopic Mass: 237.99932697
• SMILES: c1(cc2c(cc1)CCC2)C(=O)CBr
• Canonical SMILES: BrCC(=O)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C11H11BrO/c12-7-11(13)10-5-4-8-2-1-3-9(8)6-10/h4-6H,1-3,7H2
• InChIKey: DFEHZZYGFCZAOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(2,3-dihydro-1H-inden-5-yl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(2,3-dihydro-1H-inden-5-yl)ethanone
• Synonyms: 2-bromo-1-(2,3-dihydro-1H-inden-5-yl)ethan-1-one

Database IDs

• MDL Number: MFCD09745882
• PubChem SID: 164321890
• PubChem CID: 13194125

CALCULATED PROPERTIES

• Acid pKa: 15.643613
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2614179
• LogD (pH = 7.4): 3.2614179
• Log P: 3.2614179
• Molar Refractivity: 57.0787 cm^3
• Polarizability: 21.375908 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57 - 59°C
• Hydrophobicity(logP): 2.847

Product Information

• Purity: 95%