3-(Tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
Grundinformationen
- CAS
214360-46-0- Standard-SMILES
CC1(C)OB(c2cccc(C#N)c2)OC1(C)C- InChIKey
FIGQEPXOSAFKTA-UHFFFAOYSA-N- Summenformel
- C13H16BNO2
- Durchschnittliche Molmasse
- 229,08 g/mol
- Monoisotopische Masse
- 229,1274089
Namen und Bezeichner
- Bevorzugter Name
- 3-(Tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
- IUPAC
- 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
- Englischer Name
- 3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
- Summenformel
- C13H16BNO2
- Molmasse
- 229.08
Namen und Synonyme
3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile(3-CYANOPHENYL)BORONIC ACID PINACOL ESTERRefChem:496229625-255-0214360-46-03-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile3-Cyanophenylboronic acid pinacol ester3-Cyanophenylboronic acid, pinacol esterMFCD037892623-Cyanobenzeneboronic acid, pinacol ester578401_ALDRICH, BM076, 3-Cyanophenylboronic acid pinacol ester, 3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile, 214360-46-0Pinacolborane Impurity 3
Weitere Namen anzeigen
3-(4,4,5,5-tetraMethy3-cyanphenylboronic acid pinacol ester(3-Cyanophenyl)boronic acid pinalol ester1,1,2,2-Tetramethyldimethylene (3-cyanophenyl)boronate2-(3-Cyanophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane3-(4,4,5,5-tetraMethyl-1,3,2-dioxoborolan-2-yl)-benzonitrile
Benzonitrile, 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-SCHEMBL760732SCHEMBL17630649SCHEMBL29616996DTXSID40375244FIGQEPXOSAFKTA-UHFFFAOYSA-NAKOS015950762AB16130
Eigenschaften
Berechnete Struktureigenschaften
- Polarare Oberfläche (TPSA)
- 42,3 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 17
- Formalladung
- 0
- Komplexität
- 329
Physikochemische Eigenschaften
- Schmelzpunkt
- 78 · 78-82 °C (lit.)
- Siedepunkt
- 341 · 341.0±25.0 °C(Predicted)
- Dichte
- 1.06 · 1.06±0.1 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- Aggregatzustand
- Solid
- Farbe
- White
- InChI
- InChI=1S/C13H16BNO2/c1-12(2)13(3,4)17-14(16-12)11-7-5-6-10(8-11)9-15/h5-8H,1-4H3
- InChIKey
- FIGQEPXOSAFKTA-UHFFFAOYSA-N
- SMILES
- C(#N)C1=CC=CC(B2OC(C)(C)C(C)(C)O2)=C1
- CAS Datenbank
- 214360 · 214360-46-0(CAS DataBase Reference)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H315 (97.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (97.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 43 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Gefahrenhinweise
Hazard Classes and CategoriesSkin Irrit. 2 (97.7%)；Eye Irrit. 2 (97.7%)；STOT SE 3 (97.7%)
Sicherheitsdaten
- wgk
- 3
- hs_code
- 29319090
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
Chemie und Industrie
Anwendungen
Verwenden3-Cyanophenylboronic acid pinacol ester can be used as a reactant to synthesize: 3-Cyano aryl/ heteroaryl derivatives by forming a CC bond via palladium-catalyzed Suzuki-Miyaura reaction. 3-(Phenylamino)benzonitrile by copper-catalyzed Chan-Evans-Lam amination reaction. 3-(Trifluoromethyl)benzonitrile using potassium (trifluoromethyl)trimethoxyborate.
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