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

• ChemBase ID: 797826
• Molecular Formular: C10H9BrO
• Molecular Mass: 225.08186
• Monoisotopic Mass: 223.98367691
• SMILES: C1(=O)C(Cc2cc(ccc12)Br)C
• Canonical SMILES: Brc1ccc2c(c1)CC(C2=O)C
• InChI: InChI=1S/C10H9BrO/c1-6-4-7-5-8(11)2-3-9(7)10(6)12/h2-3,5-6H,4H2,1H3
• InChIKey: GMWXCOYOQNIWPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-methyl-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 5-bromo-2-methyl-2,3-dihydroinden-1-one
• Synonyms: 5-Bromo-2-methyl-indan-1-one

Database IDs

• CAS Number: 104107-22-4

CALCULATED PROPERTIES

• Acid pKa: 16.57267
• 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: 19.788185 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%