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

HCID 2734655CAS 210907-84-9

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Grundinformationen

Standard-SMILES: CC1(C)OB(c2cccc(N)c2)OC1(C)C
InChIKey: YMXIIVIQLHYKOT-UHFFFAOYSA-N
Summenformel: C12H18BNO2
Durchschnittliche Molmasse: 219,09 g/mol
Monoisotopische Masse: 219,14305922

Namen und Bezeichner

Bevorzugter Name: 3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
IUPAC: 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
Englischer Name: 3-Aminophenylboronic acid pinacol ester
Summenformel: C12H18BNO2
Molmasse: 219.09

Namen und Synonyme

210907-84-93-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)anilineDTXSID30370425RefChem:92353DTXCID60321460626-895-33-Aminophenylboronic acid pinacol esterMFCD03453668Benzenamine, 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline3-aminophenylboronic acid, pinacol ester3-aminobenzeneboronic acid pinacol ester

Weitere Namen anzeigen

3-(4,4CAS:210907-84-93-Aminophenylboronic acid picol ester3-Aminobenzeneboronicacidpinacolester,97%Pinaryl ester of 3-aminophenylboronic acid3-Aminophenylboronic acid pinacol ester 97%

3-Aminophenylboronic acid, pinacol cyclic ester3-AMINOBENZENEBORONIC ACID PINACOL ESTER, 97%2-(3-Aminophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane3-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)ANILINE;3-AMINOPHENYLBORONIC ACID, PINACOL CYCLIC ESTER;3-AMINOPHENYLBORONIC ACID PINACOL ESTER;3-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-ANILINE 97%;3-Aminobenzeneboronic acid pinacol ester, 97%;3-(4,4BCP24976(3-AMINOPHENYL)BORONIC ACID PINACOL ESTERSCHEMBL103840orb2940148

Datenbank-Bezeichner

CAS: 210907-84-9
PubChem CID: 2734655
DTXSID: DTXSID30370425
EC Number: 626-895-3
Nikkaji: J1.208.987B

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 44,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 16
Formalladung: 0
Komplexität: 252

Physikochemische Eigenschaften

Schmelzpunkt: 90 · 90-94 °C (lit.)
Siedepunkt: 351.2 · 351.2±25.0 °C(Predicted)
Dichte: 1.05 · 1.05±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: very soluble in Methanol
pka: 4.56 · 4.56±0.10(Predicted)
Aggregatzustand: solid
Farbe: white to brown
Wasserlöslichkeit: Insoluble
InChI: 1S/C12H18BNO2/c1-11(2)12(3,4)16-13(15-11)9-6-5-7-10(14)8-9/h5-8H,14H2,1-4H3
InChIKey: YMXIIVIQLHYKOT-UHFFFAOYSA-N
SMILES: CC1(C)OB(OC1(C)C)c2cccc(N)c2
CAS Datenbank: 210907 · 210907-84-9(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (97.9%): 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 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (97.9%)

Sicherheitsdaten

wgk: 3
tsca: No
hs_code: 29310099
risk_code: 36/37/38
hazard_code: Xi
safety_code: 37/39-26-36
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden3-Aminophenylboronic acid pinacol ester can be used:As a starting material for the synthesis of 6-(hetero)arylthieno[3,2-b]pyridines, which are known to inhibit human tumor cells selectively.In the functionalization of deuteroporphyrin IX dimethyl ester through Suzuki-Miyaura coupling.To prepare benzo[d]oxazole based type-I FLT3-ITD inhibitors.