7-bromo-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 88362
• Molecular Formular: C9H7BrO
• Molecular Mass: 211.05528
• Monoisotopic Mass: 209.96802684
• SMILES: O=C1CCc2cccc(c12)Br
• Canonical SMILES: O=C1CCc2c1c(Br)ccc2
• InChI: InChI=1S/C9H7BrO/c10-7-3-1-2-6-4-5-8(11)9(6)7/h1-3H,4-5H2
• InChIKey: ZWEODBMKCBWTTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 7-bromo-2,3-dihydroinden-1-one
• Synonyms: 7-Bromo-1-indanone; 7-Bromo-2,3-dihydro-1H-inden-1-one; 7-Bromo-2,3-dihydro-1-oxo-1H-indene; 7-Bromoindan-1-one

Database IDs

• CAS Number: 125114-77-4
• PubChem SID: 162075323
• PubChem CID: 14515298

CALCULATED PROPERTIES

• Acid pKa: 15.714438
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6053085
• LogD (pH = 7.4): 2.6053085
• Log P: 2.6053085
• Molar Refractivity: 47.3485 cm^3
• Polarizability: 17.975328 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 98%