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

• ChemBase ID: 59497
• Molecular Formular: C10H9BrO
• Molecular Mass: 225.08186
• Monoisotopic Mass: 223.98367691
• SMILES: c12c(C(=O)C(C1)C)cccc2Br
• Canonical SMILES: CC1Cc2c(C1=O)cccc2Br
• InChI: InChI=1S/C10H9BrO/c1-6-5-8-7(10(6)12)3-2-4-9(8)11/h2-4,6H,5H2,1H3
• InChIKey: AHMJTIYXKJRVFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-methyl-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 4-bromo-2-methyl-2,3-dihydroinden-1-one
• Synonyms: 4-Bromo-2-methylindan-1-one

Database IDs

• CAS Number: 174702-59-1
• MDL Number: MFCD09881709
• PubChem SID: 162064260
• PubChem CID: 10537152

CALCULATED PROPERTIES

• Acid pKa: 16.274439
• 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: 19.789072 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false