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

• ChemBase ID: 88448
• Molecular Formular: C9H7BrO
• Molecular Mass: 211.05528
• Monoisotopic Mass: 209.96802684
• SMILES: O=C1Cc2cc(ccc2C1)Br
• Canonical SMILES: O=C1Cc2c(C1)cc(cc2)Br
• InChI: InChI=1S/C9H7BrO/c10-8-2-1-6-4-9(11)5-7(6)3-8/h1-3H,4-5H2
• InChIKey: JQBSSMBLVVTRKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2,3-dihydro-1H-inden-2-one
• IUPAC Traditional name: 5-bromo-1,3-dihydroinden-2-one
• Synonyms: 5-Bromo-1H-inden-2(3H)-one; 5-Bromo-1,3-dihydro-2H-inden-2-one; 5-Bromoindan-2-one

Database IDs

• CAS Number: 174349-93-0
• MDL Number: MFCD07778391
• PubChem SID: 162075403
• PubChem CID: 19711238

CALCULATED PROPERTIES

• Acid pKa: 14.479797
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5704663
• LogD (pH = 7.4): 2.5704663
• Log P: 2.5704663
• Molar Refractivity: 47.2034 cm^3
• Polarizability: 17.988705 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 95+%; 98%