2,7-di-tert-butyl-9H-fluorene

• ChemBase ID: 150742
• Molecular Formular: C21H26
• Molecular Mass: 278.43114
• Monoisotopic Mass: 278.20345083
• SMILES: CC(C)(C)c1ccc2c(c1)Cc1c2ccc(c1)C(C)(C)C
• Canonical SMILES: CC(c1ccc2c(c1)Cc1c2ccc(c1)C(C)(C)C)(C)C
• InChI: InChI=1S/C21H26/c1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18/h7-10,12-13H,11H2,1-6H3
• InChIKey: DFZYPLLGAQIQTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7-di-tert-butyl-9H-fluorene
• IUPAC Traditional name: 2,7-di-tert-butyl-9H-fluorene
• Synonyms: 2,7-Di-tert-butylfluorene; 2,7-二叔丁基芴

Database IDs

• CAS Number: 58775-05-6
• MDL Number: MFCD03093998
• PubChem SID: 24878674; 162244902
• PubChem CID: 4090082

CALCULATED PROPERTIES

• Acid pKa: 17.446653
• 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: 37.107464 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 121-124 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C21H26

DETAILS

Sigma Aldrich - 543306

Packaging
5, 25 g in glass bottle