4,4,5,5-Tetramethyl-2-(4-nitrophenyl)-1,3,2-dioxaborolane

HCID 2773555CAS 171364-83-3

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Grundinformationen

Standard-SMILES: CC1(C)OB(c2ccc([N+](=O)[O-])cc2)OC1(C)C
InChIKey: LUWACRUAJXZANC-UHFFFAOYSA-N
Summenformel: C12H16BNO4
Durchschnittliche Molmasse: 249,07 g/mol
Monoisotopische Masse: 249,11723839

Namen und Bezeichner

Bevorzugter Name: 4,4,5,5-Tetramethyl-2-(4-nitrophenyl)-1,3,2-dioxaborolane
IUPAC: 4,4,5,5-tetramethyl-2-(4-nitrophenyl)-1,3,2-dioxaborolane
Englischer Name: 4-Nitrophenylboronic acid pinacol ester
Summenformel: C12H16BNO4
Molmasse: 249.07

Namen und Synonyme

171364-83-34,4,5,5-tetramethyl-2-(4-nitrophenyl)-1,3,2-dioxaborolaneDTXSID60378550RefChem:284831DTXCID10329577664-253-44-Nitrophenylboronic acid pinacol ester4-Nitrophenylboronic acid, pinacol esterMFCD021794371,3,2-Dioxaborolane, 4,4,5,5-tetramethyl-2-(4-nitrophenyl)-4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)nitrobenzene(4-NITROPHENYL)BORONIC ACID, PINACOL ESTER

Weitere Namen anzeigen

4-Nitrophenylboronic acid picol ester-Nitrophenylboronic acid pinacol ester4-Nitrobenzeneboronic acid, pinacol ester4-Nitrophenylboronic acid, pinacol ester - [N4802]4-Nitrophenylboronic acid pinacol ester ISO 9001：2015 REACH1-Nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene

LUWACRUAJXZANC-UHFFFAOYSA-NSCHEMBL56104CHEMBL20244544,4,5,5-tetramethyl-2-(4-nitro-phenyl)-[1,3,2]dioxaborolaneCS-M0976RB3074AKOS015920324GS-6751

Datenbank-Bezeichner

CAS: 171364-83-3
PubChem CID: 2773555
DTXSID: DTXSID60378550
ChEMBL: CHEMBL2024454
EC Number: 664-253-4
Nikkaji: J845.350K

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: 315

Physikochemische Eigenschaften

Schmelzpunkt: 112 · 112-116 °C (lit.)
Siedepunkt: 357.5 · 357.5±25.0 °C(Predicted)
Dichte: 1.14 · 1.14±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Aggregatzustand: powder or crystals
Farbe: White to Orange to Green
Wasserlöslichkeit: Slightly soluble in water.
InChI: InChI=1S/C12H16BNO4/c1-11(2)12(3,4)18-13(17-11)9-5-7-10(8-6-9)14(15)16/h5-8H,1-4H3
InChIKey: LUWACRUAJXZANC-UHFFFAOYSA-N
SMILES: O1C(C)(C)C(C)(C)OB1C1=CC=C([N+]([O-])=O)C=C1
CAS Datenbank: 171364 · 171364-83-3(CAS DataBase Reference)

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 43 reports by companies from 6 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
hs_code: 29333990
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Harmful/Store Cold
safety_code: 26-36
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenReactant involved in: • ;Synthesis of aryl azides 1• ;Arylation of allylic chlorides2• ;Syntehsis of RNA conjugates3• ;Alkoxycarbonylation4• ;Synthesis of mTOR and PI3K inhibitors as antitumor agents5• ;Electrooxidative synthesis of biaryls6