6-bromo-4-chloro-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 243907
• Molecular Formular: C9H6BrClO
• Molecular Mass: 245.50034
• Monoisotopic Mass: 243.92905449
• SMILES: c12c(c(cc(c2)Br)Cl)CCC1=O
• Canonical SMILES: Brc1cc(Cl)c2c(c1)C(=O)CC2
• InChI: InChI=1S/C9H6BrClO/c10-5-3-7-6(8(11)4-5)1-2-9(7)12/h3-4H,1-2H2
• InChIKey: CIJVZOAAXYBBEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-4-chloro-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 6-bromo-4-chloro-2,3-dihydroinden-1-one
• Synonyms: 6-bromo-4-chloro-2,3-dihydro-1H-inden-1-one

Database IDs

• MDL Number: MFCD18207830
• PubChem SID: 164299817
• PubChem CID: 71757375

CALCULATED PROPERTIES

• Acid pKa: 15.4932785
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2093532
• LogD (pH = 7.4): 3.2093532
• Log P: 3.2093532
• Molar Refractivity: 52.1533 cm^3
• Polarizability: 19.947939 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 3.394

Product Information

• Purity: 95%