7-fluoro-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 68156
• Molecular Formular: C9H7FO
• Molecular Mass: 150.1496832
• Monoisotopic Mass: 150.04809306
• SMILES: C1(=O)CCc2cccc(c12)F
• Canonical SMILES: O=C1CCc2c1c(F)ccc2
• InChI: InChI=1S/C9H7FO/c10-7-3-1-2-6-4-5-8(11)9(6)7/h1-3H,4-5H2
• InChIKey: ASSCRDJQEHFKSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 7-fluoro-2,3-dihydroinden-1-one
• Synonyms: 7-Fluoro-2,3-dihydroinden-1-one; 7-Fluoroindan-1-one

Database IDs

• CAS Number: 651735-59-0
• MDL Number: MFCD07368749
• PubChem SID: 162033888
• PubChem CID: 2782767

CALCULATED PROPERTIES

• Acid pKa: 15.24219
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.979258
• LogD (pH = 7.4): 1.979258
• Log P: 1.979258
• Molar Refractivity: 39.9421 cm^3
• Polarizability: 14.847122 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 95+%