(2,7-di-tert-butyl-9H-fluoren-9-yl)methanol

• ChemBase ID: 149730
• Molecular Formular: C22H28O
• Molecular Mass: 308.45712
• Monoisotopic Mass: 308.21401552
• SMILES: CC(C)(C)c1ccc2c(c1)C(c1c2ccc(c1)C(C)(C)C)CO
• Canonical SMILES: OCC1c2cc(ccc2c2c1cc(cc2)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C22H28O/c1-21(2,3)14-7-9-16-17-10-8-15(22(4,5)6)12-19(17)20(13-23)18(16)11-14/h7-12,20,23H,13H2,1-6H3
• InChIKey: HMVSJFHAWQHGEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,7-di-tert-butyl-9H-fluoren-9-yl)methanol
• IUPAC Traditional name: (2,7-di-tert-butyl-9H-fluoren-9-yl)methanol
• Synonyms: 2,7-Di-tert-butylfluorenylmethanol; 2,7-Di-tert-butyl-9-fluorenylmethanol; 2,7-二叔丁基芴基甲醇; 2,7-二叔丁基-9-芴基甲醇

Database IDs

• CAS Number: 136453-59-3
• MDL Number: MFCD03094016
• PubChem SID: 162243892; 24878823
• PubChem CID: 5107726

CALCULATED PROPERTIES

• Acid pKa: 15.224749
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.7574263
• LogD (pH = 7.4): 5.7574263
• Log P: 5.7574263
• Molar Refractivity: 98.6055 cm^3
• Polarizability: 39.48129 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 119-121 °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): C22H28O

DETAILS

Sigma Aldrich - 545392

Packaging
1, 5 g in glass bottle