6-bromo-2-methyl-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 244117
• Molecular Formular: C10H9BrO
• Molecular Mass: 225.08186
• Monoisotopic Mass: 223.98367691
• SMILES: c12C(=O)C(Cc1ccc(c2)Br)C
• Canonical SMILES: Brc1ccc2c(c1)C(=O)C(C2)C
• InChI: InChI=1S/C10H9BrO/c1-6-4-7-2-3-8(11)5-9(7)10(6)12/h2-3,5-6H,4H2,1H3
• InChIKey: GMJKJIUETGRADG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-methyl-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 6-bromo-2-methyl-2,3-dihydroinden-1-one
• Synonyms: 6-bromo-2-methyl-2,3-dihydro-1H-inden-1-one

Database IDs

• MDL Number: MFCD13152127
• PubChem SID: 164300027
• PubChem CID: 10537153

CALCULATED PROPERTIES

• Acid pKa: 16.567701
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.148295
• LogD (pH = 7.4): 3.148295
• Log P: 3.148295
• Molar Refractivity: 51.923 cm^3
• Polarizability: 19.788363 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 3.174

Product Information

• Purity: 95%