CAS 58775-05-6 2,7-Di-tert-butylfluorene (HCID 4090082)

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Basic information

CAS: 58775-05-6
Standard SMILES: CC(C)(C)c1ccc2c(c1)Cc1cc(C(C)(C)C)ccc1-2
InChIKey: DFZYPLLGAQIQTD-UHFFFAOYSA-N
Molecular formula: C21H26
Average molar mass: 278.4 g/mol
Monoisotopic mass: 278.20345083

Names & identifiers

Preferred name: 2,7-Di-tert-butylfluorene
IUPAC: 2,7-ditert-butyl-9H-fluorene
English name: 2,7-Di-tert-butylfluorene
Molecular formula: C21H26
Molecular weight: 278.43

Names & synonyms

2,7-Di-tert-butylfluorene58775-05-6DTXSID70399195RefChem:248715DTXCID20350054814-714-22,7-ditert-butyl-9H-fluorene2,7-DI-TERT-BUTYL-9H-FLUORENE2,7-di-t-butylfluoreneMFCD03093998C21H262,7-di-tert-butyl fluorene

Show more names

2,7-Di-tert-butyL2,7-DI-TERT-BUTYLFLUOROENE2,7-Di-tert-butylfluorene>2,7-DI-TERT-BUTYLFLUORENE 98%2,7-Di(tert-butyl)-9H-fluorene2,7-Bis-tert-butyl-9H-fluorene2,7-Bis(1,1-dimethylethyl)-9H-fluorene

2,7-di-tert-butyl-fluorene2,7-Di-tert-butylfluorene, 98%AKOS015838115SB67049AS-190239H-Fluorene, 2,7-bis(1,1-dimethylethyl)-2,7-di-t-butylfluoA832014

Database identifiers

CAS: 58775-05-6
PubChem CID: 4090082
DTXSID: DTXSID70399195
EC Number: 814-714-2
Nikkaji: J90.011G

Properties

Computed structural properties

XLogP: 6.9
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 2
Heavy atoms: 21
Formal charge: 0
Complexity: 330

Physicochemical properties

Melting point: 121 · 121-124 °C (lit.)
Boiling point: 372.4 · 372.4±22.0 °C(Predicted)
Density: 0.988 · 0.988±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: Soluble in toluene, hot methanol.
form: powder to crystal
color: White to Light yellow
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
SMILES: C1C2=C(C=CC(C(C)(C)C)=C2)C2=C1C=C(C(C)(C)C)C=C2
CAS DataBase Reference: 58775 · 58775-05-6(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning

Safety & regulation

GHS classification

GHS ClassificationNot Classified

Hazard information

Hazard Classes and CategoriesNot Classified

Safety data

wgk: 3
hs_code: 29029090
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 24/25
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501

Chemistry & industry

Applications · 3 items

UsesIt is used as an organic light emitting diode (OLED) intermediate.

Uses2,7-Di-tert-butylfluorene may be used in the preparation of:2,7-di-tert-butyl-9-fluorenylmethanol2,7-di-tert-butyl-9-[ [(p-chlorophenyl)amino]methylene]-fluorenedihydrocyclohepta[def]fluorenenew group 4 metal complexes containing aminofluorenyl ligands

General Description2,7-Di-tert-butylfluorene can be synthesized by reacting fluorene, CS2 and FeCl3 and 2-chloro-2-methylpropane. It can also be obtained by reacting fluorene with tert-butyl chloride in the presence of FeCl3.