4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
Grundinformationen
- CAS
171364-82-2- Standard-SMILES
CC1(C)OB(c2ccc(C#N)cc2)OC1(C)C- InChIKey
HOPDTPGXBZCBNP-UHFFFAOYSA-N- Summenformel
- C13H16BNO2
- Durchschnittliche Molmasse
- 229,08 g/mol
- Monoisotopische Masse
- 229,12740915
Namen und Bezeichner
- Bevorzugter Name
- 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
- IUPAC
- 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
- Englischer Name
- 4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)BENZONITRILE
- Summenformel
- C13H16BNO2
- Molmasse
- 229.08
Namen und Synonyme
171364-82-24-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrileDTXSID30370405RefChem:287761DTXCID603214404-Cyanophenylboronic acid pinacol esterMFCD030938974-cyanobenzeneboronic acid, pinacol ester4-cyanophenylboronic acid, pinacol esterSCHEMBL476909AS-22654-(Cyanophenyl)boronic Acid Pinacol Ester
Weitere Namen anzeigen
Benzonitrile, 4-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborola4-Cyanophenylboronic acid pinacol ester 97%4-Cyanobenzeneboronic acid, pinacol ester 98%4-(tetraMethyl-1,3,2-dioxaborolan-2-yl)benzonitrile2-(4-Cyanophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane4-Benzonitrile(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)
4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-benzonitrile1,1,2,2-Tetramethyldimethylene (4-cyanophenyl)boronate;HOPDTPGXBZCBNP-UHFFFAOYSA-NAM62749Crisaborole Impurity 95Pinacolborane Impurity 2Benzonitrile, 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-FT-0643642
Datenbank-Bezeichner
- CAS
171364-82-2- PubChem CID
- 2734625
- DTXSID
DTXSID30370405- EC Number
- 626-346-8
- Nikkaji
- J845.351I
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
- 321
Physikochemische Eigenschaften
- Schmelzpunkt
- 95 · 95-99 °C(lit.)
- Siedepunkt
- 345.8 · 345.8±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
- Löslichkeit
- Chloroform (Slightly), Methanol (Slightly)
- Aggregatzustand
- Crystalline Powder
- Farbe
- Light yellow to orange or light tan
- InChI
- 1S/C13H16BNO2/c1-12(2)13(3,4)17-14(16-12)11-7-5-10(9-15)6-8-11/h5-8H,1-4H3
- InChIKey
- HOPDTPGXBZCBNP-UHFFFAOYSA-N
- SMILES
- CC1(C)OB(OC1(C)C)c2ccc(cc2)C#N
- CAS Datenbank
- 171364 · 171364-82-2(CAS DataBase Reference)
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Warning
H302 (14.9%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Hazard Classes and CategoriesAcute Tox. 4 (14.9%)
Sicherheitsdaten
- wgk
- 3
- tsca
- No
- hs_code
- 29319090
- risk_code
- 36/37/38-20/21/22
- hazard_code
- Xi
- safety_code
- 26-36-36/37/39
- hazard_class
- IRRITANT
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
Chemie und Industrie
Anwendungen
Verwenden4-(Cyanophenyl)boronic Acid Pinacol Ester is used to prepare arylparacyclophanes via Suzuki aryl cross-coupling of bromoparacyclophane with arylboronic acid and arylboronates. It’s also used to prepare tyrosine-modified analogs of α4β7 integrin inhibitor biotin-R8ERY.
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