3,6-di-tert-butyl-9H-fluorene

• ChemBase ID: 295905
• Molecular Formular: C21H26
• Molecular Mass: 278.43114
• Monoisotopic Mass: 278.20345083
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(ccc1C2)C(C)(C)C
• Canonical SMILES: CC(c1ccc2c(c1)c1cc(ccc1C2)C(C)(C)C)(C)C
• InChI: InChI=1S/C21H26/c1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16/h7-10,12-13H,11H2,1-6H3
• InChIKey: IWUHFBNEZZKUEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-di-tert-butyl-9H-fluorene
• IUPAC Traditional name: 3,6-di-tert-butyl-9H-fluorene
• Synonyms: 3,6-Di-tert-butylfluorene; 3,6-二叔丁基黄酮

Database IDs

• CAS Number: 58775-07-8
• MDL Number: MFCD02683109
• PubChem SID: 180681436
• PubChem CID: 11140437

CALCULATED PROPERTIES

• Acid pKa: 17.450424
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.829132
• LogD (pH = 7.4): 6.829132
• Log P: 6.829132
• Molar Refractivity: 92.2052 cm^3
• Polarizability: 37.108784 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 79-82°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%