3,6-di-tert-butyl-9H-fluoren-9-one

• ChemBase ID: 303933
• Molecular Formular: C21H24O
• Molecular Mass: 292.41466
• Monoisotopic Mass: 292.18271539
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(ccc1C2=O)C(C)(C)C
• Canonical SMILES: CC(c1ccc2c(c1)c1cc(ccc1C2=O)C(C)(C)C)(C)C
• InChI: InChI=1S/C21H24O/c1-20(2,3)13-7-9-15-17(11-13)18-12-14(21(4,5)6)8-10-16(18)19(15)22/h7-12H,1-6H3
• InChIKey: WSEKTTAFOPSBSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-di-tert-butyl-9H-fluoren-9-one
• IUPAC Traditional name: 3,6-di-tert-butylfluoren-9-one
• Synonyms: 3,6-Di-tert-butylfluorenone; 3,6-二叔丁基芴酮

Database IDs

• CAS Number: 58775-15-8
• MDL Number: MFCD09909562

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.196691
• LogD (pH = 7.4): 6.196691
• Log P: 6.196691
• Molar Refractivity: 93.0435 cm^3
• Polarizability: 37.32946 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 209-212°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 99%