4,6-difluoro-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 98402
• Molecular Formular: C9H6F2O
• Molecular Mass: 168.1401464
• Monoisotopic Mass: 168.03867125
• SMILES: Fc1cc(cc2c1CCC2=O)F
• Canonical SMILES: Fc1cc(F)c2c(c1)C(=O)CC2
• InChI: InChI=1S/C9H6F2O/c10-5-3-7-6(8(11)4-5)1-2-9(7)12/h3-4H,1-2H2
• InChIKey: HBVVKRYLYPANAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-difluoro-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 4,6-difluoro-2,3-dihydroinden-1-one
• Synonyms: 4,6-difluoro-2,3-dihydro-1H-inden-1-one; 4,6-Difluoro-2,3-dihydro-1H-inden-1-one; 4,6-Difluoro-2,3-dihydro-1-oxo-1H-indene; 4,6-Difluoroindan-1-one 98%; 4,6-DIFLUORO-1-INDANONE

Database IDs

• CAS Number: 162548-73-4
• MDL Number: MFCD04972815
• PubChem SID: 162084838
• PubChem CID: 10953920

CALCULATED PROPERTIES

• Acid pKa: 15.118116
• 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: 14.622083 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C; 98-99°C
• Hydrophobicity(logP): 2.104

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 98%