9,9-Dioctylfluorene-2,7-diboronic acid bis(pinacol) ester

HCID 21982074

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Grundinformationen

CAS: 196207-58-6
Standard-SMILES: CCCCCCCCC1(CCCCCCCC)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21
InChIKey: FAHIZHKRQQNPLC-UHFFFAOYSA-N
Summenformel: C41H64B2O4
Durchschnittliche Molmasse: 642,6 g/mol
Monoisotopische Masse: 642,49907133

Namen und Bezeichner

Bevorzugter Name: 9,9-Dioctylfluorene-2,7-diboronic acid bis(pinacol) ester
IUPAC: 2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Englischer Name: (2,7-Bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,9-dioctylfluorene)
Summenformel: C41H64B2O4
Molmasse: 642.57

Namen und Synonyme

9,9-Dioctylfluorene-2,7-diboronic acid bis(pinacol) esterRefChem:548991805-582-7196207-58-62,2'-(9,9-Dioctyl-9H-fluorene-2,7-diyl)bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolane)9,9-Dioctylfluorene-2,7-bis(boronic acid pinacol ester)MFCD162945542-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane2,7-Bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,9-di-n-octylfluorene9,9-Di-n-octylfluorene-2,7-diboronic acid bis(pinacol) esterC41H64B2O4(2,7-BIS(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-9,9-DIOCTYLFLUORENE)

Weitere Namen anzeigen

SF88-2B)-9,9-di-n-octyL2,7-Bis(4,4,5,5-tetramethyL(2,7-BIS(4,4,5,5-TETRAMETHYL-1,3,29H-Carbazole, 9-(1-octylnonyl)-2,7-bis(4,4,5,5-t2,7-bis(boronic acid pinacol ester)-9,9-Dioctylfluorene

9,9-Dioctyl-9H-fluorene-2,7-diboronic acid bis(pinacol) ester2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,9-dioctylfluorene2,2'-(9,9-Dioctyl-9H-fluorene-2,7-diyl)bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolane);2,2'-(9,9-dioctyl-9H-fluorene-2,7-diyl)bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolane)SCHEMBL370287SCHEMBL29399422SCHEMBL29453560DTXSID00621133

Datenbank-Bezeichner

CAS: 196207-58-6
PubChem CID: 21982074
DTXSID: DTXSID00621133
EC Number: 805-582-7
Nikkaji: J961.035I

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 36,9 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 16
Schwere Atome: 47
Formalladung: 0
Komplexität: 884

Physikochemische Eigenschaften

Schmelzpunkt: 127 to · 127.0 to 131.0 °C
Siedepunkt: 701.6 · 701.6±53.0 °C(Predicted)
Dichte: 1.01 · 1.01
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Aggregatzustand: powder to crystal
Farbe: White to Almost white
Wasserlöslichkeit: Slightly soluble in water.
InChIKey: FAHIZHKRQQNPLC-UHFFFAOYSA-N
SMILES: CCCCCCCCC1(CCCCCCCC)C2=CC(B3OC(C)(C)C(C)(C)O3)=CC=C2C4=C1C=C(B5OC(C)(C)C(C)(C)O5)C=C4

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29319090
safety_code: 24/25
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen · 2 Einträge

Beschreibung2,2'-(9,9-dioctyl-9H-fluorene-2,7-diyl)bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolane) is a fluorene derivatives. It belongs to organic semiconducting materials and can be used in the synthesis of OLED, PLED, OFET, and Polymer Solar Cells.

Verwenden9,9-Di-n-octylfluorene-2,7-diboronic acid bis(pinacol) ester is a reactant in the synthesis of 6,6-(5,5-(9,9-dioctyl-9H-fluorene-2,7-diyl)bis(thiophene-5,2-diyl))bis(2,5-bis(2-ethylhexyl)-3-(thiophen-2-yl)pyrrolo[3,4-c]pyrrole-1,4(2H,5H)-dione) (DPP1), a solution-processable nonfullerene electron acceptor used in organic solar cells.