3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)nitrobenzene

HCID 11265164CAS 68716-48-3

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Grundinformationen

Standard-SMILES: CC1(C)OB(c2cccc([N+](=O)[O-])c2)OC1(C)C
InChIKey: JWEAFTZTLIGAQU-UHFFFAOYSA-N
Summenformel: C12H16BNO4
Durchschnittliche Molmasse: 249,07 g/mol
Monoisotopische Masse: 249,11723839

Namen und Bezeichner

Bevorzugter Name: 3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)nitrobenzene
IUPAC: 4,4,5,5-tetramethyl-2-(3-nitrophenyl)-1,3,2-dioxaborolane
Englischer Name: 3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)nitrobenzene
Summenformel: C12H16BNO4
Molmasse: 249.07

Namen und Synonyme

3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)nitrobenzeneRefChem:492259624-690-368716-48-33-Nitrophenylboronic acid pinacol ester4,4,5,5-tetramethyl-2-(3-nitrophenyl)-1,3,2-dioxaborolane3-nitrophenylboronic acid, pinacol esterMFCD056638791,3,2-DIOXABOROLANE, 4,4,5,5-TETRAMETHYL-2-(3-NITROPHENYL)-SCHEMBL103381AB22006AS-2751

Weitere Namen anzeigen

Pinacol 3-Nitrobenzeneboronate3-Nitrobenzeneboronic Acid Pinacol Cycl3 - Nitrobenzene boric acid pinacol ester3-Nitrobenzeneboronic Acid Pinacol Cyclic Ester4,4,5,5-TetraMethyl-2-(3-nitrophenyl)-1,3,2-dioxaborolan2-(3-Nitrophenyl)-4,4,5,5-tetraMethyl-1,3,2-dioxaborolane

3-Nitrophenylboronic acid pinacol ester, 97%3-NITROBENZENEBORONIC ACID PINACOL ESTERFT-0641203(3-NITROPHENYL)BORONIC ACID PINACOL ESTERDTXSID00460569JWEAFTZTLIGAQU-UHFFFAOYSA-NAKOS015951145CS-W010221

Datenbank-Bezeichner

CAS: 68716-48-3
PubChem CID: 11265164
DTXSID: DTXSID00460569
EC Number: 624-690-3
Nikkaji: J2.079.578F

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 64,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 18
Formalladung: 0
Komplexität: 323

Physikochemische Eigenschaften

Schmelzpunkt: 76 · 76-80 °C (lit.)
Siedepunkt: 351.7 · 351.7±25.0 °C(Predicted)
Dichte: 1.14 · 1.14±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
Aggregatzustand: solid
Farbe: white to off-white
InChI: InChI=1S/C12H16BNO4/c1-11(2)12(3,4)18-13(17-11)9-6-5-7-10(8-9)14(15)16/h5-8H,1-4H3
InChIKey: JWEAFTZTLIGAQU-UHFFFAOYSA-N
SMILES: O1C(C)(C)C(C)(C)OB1C1=CC=CC([N+]([O-])=O)=C1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 2
tsca: No
hs_code: 2931900090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/37
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden3-Nitrophenylboronic Acid Pinacol Ester is used in the preparation of [(pyrimidoindolyl)phenyl]benzamide derivatives and analogs as Janus kinase inhibitors.