6-bromo-5,7-dimethyl-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 798234
• Molecular Formular: C11H11BrO
• Molecular Mass: 239.10844
• Monoisotopic Mass: 237.99932697
• SMILES: C1C(=O)c2c(c(c(cc2C1)C)Br)C
• Canonical SMILES: O=C1CCc2c1c(C)c(c(c2)C)Br
• InChI: InChI=1S/C11H11BrO/c1-6-5-8-3-4-9(13)10(8)7(2)11(6)12/h5H,3-4H2,1-2H3
• InChIKey: WQHGVZCBXKEVIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-5,7-dimethyl-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 6-bromo-5,7-dimethyl-2,3-dihydroinden-1-one
• Synonyms: 6-broMo-5,7-diMethyl-2,3-dihydro-1H-inden-1-one

Database IDs

• CAS Number: 131750-27-1

CALCULATED PROPERTIES

• Acid pKa: 16.389048
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6321514
• LogD (pH = 7.4): 3.6321514
• Log P: 3.6321514
• Molar Refractivity: 57.4309 cm^3
• Polarizability: 21.468039 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%