4,7-difluoro-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 241761
• Molecular Formular: C9H6F2O
• Molecular Mass: 168.1401464
• Monoisotopic Mass: 168.03867125
• SMILES: c12c(CCC1=O)c(ccc2F)F
• Canonical SMILES: Fc1ccc(c2c1CCC2=O)F
• InChI: InChI=1S/C9H6F2O/c10-6-2-3-7(11)9-5(6)1-4-8(9)12/h2-3H,1,4H2
• InChIKey: KMWBFTTYYGUTNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-difluoro-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 4,7-difluoro-2,3-dihydroinden-1-one
• Synonyms: 4,7-difluoro-2,3-dihydro-1H-inden-1-one; 4,7-DIFLUOROINDAN-1-ONE

Database IDs

• CAS Number: 130408-16-1
• MDL Number: MFCD07772126
• PubChem SID: 164297671
• PubChem CID: 587852

CALCULATED PROPERTIES

• Acid pKa: 14.324657
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.12196
• LogD (pH = 7.4): 2.12196
• Log P: 2.12196
• Molar Refractivity: 40.1585 cm^3
• Polarizability: 14.623862 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): 2.104

Product Information

• Purity: 95%; 98%