2-tert-butyl-7-(2-methylpropyl)-9H-fluorene

• ChemBase ID: 299096
• Molecular Formular: C21H26
• Molecular Mass: 278.43114
• Monoisotopic Mass: 278.20345083
• SMILES: CC(C)Cc1ccc2c(c1)Cc1c2ccc(c1)C(C)(C)C
• Canonical SMILES: CC(Cc1ccc2c(c1)Cc1c2ccc(c1)C(C)(C)C)C
• InChI: InChI=1S/C21H26/c1-14(2)10-15-6-8-19-16(11-15)12-17-13-18(21(3,4)5)7-9-20(17)19/h6-9,11,13-14H,10,12H2,1-5H3
• InChIKey: KDOBBIWGGQSIFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-7-(2-methylpropyl)-9H-fluorene
• IUPAC Traditional name: 2-tert-butyl-7-(2-methylpropyl)-9H-fluorene
• Synonyms: 2,7-Di-tert-butylfluorene

Database IDs

• CAS Number: 58775-05-6
• MDL Number: MFCD03093998
• PubChem SID: 180684627
• PubChem CID: 73996133

CALCULATED PROPERTIES

• Acid pKa: 17.474195
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.9736533
• LogD (pH = 7.4): 6.9736533
• Log P: 6.9736533
• Molar Refractivity: 92.3311 cm^3
• Polarizability: 37.108738 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 121-124°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%