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

• ChemBase ID: 263740
• Molecular Formular: C10H9BrO
• Molecular Mass: 225.08186
• Monoisotopic Mass: 223.98367691
• SMILES: C1(=O)c2c(C(C1)C)c(Br)ccc2
• Canonical SMILES: CC1CC(=O)c2c1c(Br)ccc2
• InChI: InChI=1S/C10H9BrO/c1-6-5-9(12)7-3-2-4-8(11)10(6)7/h2-4,6H,5H2,1H3
• InChIKey: KRXGZWSZRJEHMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11149281
• PubChem SID: 164319650
• PubChem CID: 21217395

CALCULATED PROPERTIES

• Acid pKa: 16.30429
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8923278
• LogD (pH = 7.4): 2.8923278
• Log P: 2.8923278
• Molar Refractivity: 51.8971 cm^3
• Polarizability: 19.788902 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45 - 47°C
• Hydrophobicity(logP): 3.174

Product Information

• Purity: 95%