5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 67965
• Molecular Formular: C10H7F3O
• Molecular Mass: 200.1571896
• Monoisotopic Mass: 200.0448995
• SMILES: C1(=O)CCc2cc(ccc12)C(F)(F)F
• Canonical SMILES: O=C1CCc2c1ccc(c2)C(F)(F)F
• InChI: InChI=1S/C10H7F3O/c11-10(12,13)7-2-3-8-6(5-7)1-4-9(8)14/h2-3,5H,1,4H2
• InChIKey: AHSXMYSALCGWSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 5-(trifluoromethyl)-2,3-dihydroinden-1-one
• Synonyms: 2,3-Dihydro-5-(trifluoromethyl)-1H-inden-1-one; 2,3-Dihydro-1-oxo-5-(trifluoromethyl)-1H-indene; 5-(Trifluoromethyl)indan-1-one; 5-(Trifluoromethyl)-1-indanone; 5-(TrifluoroMethyl)-2,3-dihydro-1H-inden-1-one

Database IDs

• CAS Number: 150969-56-5
• MDL Number: MFCD07772122
• PubChem SID: 162033698
• PubChem CID: 12174987

CALCULATED PROPERTIES

• Acid pKa: 16.04329
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7144046
• LogD (pH = 7.4): 2.7144046
• Log P: 2.7144046
• Molar Refractivity: 45.6994 cm^3
• Polarizability: 16.351536 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%