4-Acetamidophenylboronic acid

HCID 2734657CAS 101251-09-6

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: CC(=O)Nc1ccc(B(O)O)cc1
InChIKey: VYEWTHXZHHATTA-UHFFFAOYSA-N
Summenformel: C8H10BNO3
Durchschnittliche Molmasse: 178,98 g/mol
Monoisotopische Masse: 179,07537358

Namen und Bezeichner

Bevorzugter Name: 4-Acetamidophenylboronic acid
IUPAC: (4-acetamidophenyl)boronic acid
Englischer Name: 4-Acetamidophenylboronic acid
Summenformel: C8H10BNO3
Molmasse: 178.98

Namen und Synonyme

4-Acetamidophenylboronic acid101251-09-6DTXSID50370427RefChem:289610DTXCID80321462671-684-14-acetylaminophenylboronic acid(4-acetamidophenyl)boronic AcidMFCD02179451p-(Acetylamino)phenylboronic acid4-acetamidophenyl boronic acidBoronic acid, B-[4-(acetylamino)phenyl]-

Weitere Namen anzeigen

4-AcetamidophenyLTIMTEC-BB SBB0002024-AcetamidophenylboronicaciP-ACETAMIDOPHENYLBORONIC ACID4-ACETAMIDBENZENEBORONIC ACID4-ACETAMINOPHENYLBORONIC ACID4-Ethylaminophenylboronic acid,

4-Acetamidobenzeneboronic acid4-(acetamido)phenylboronic acid4-acetylamino-phenylboronic acid(4-acetamido-phenyl)-boronic acid4-Acetamidobenzeneboronic acid; 4-Acetamidophenylboronic acid; 4-Acetylaminophenylboronic acidBoronic acid, [4-(acetylamino)phenyl]-4-Acetylaminophenylboronicacid4-Acetamidophenyl-Boronic Acid

Datenbank-Bezeichner

CAS: 101251-09-6
PubChem CID: 2734657
DTXSID: DTXSID50370427
EC Number: 671-684-1
Nikkaji: J2.139.356H

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 69,6 Å²
H-Brücken-Donoren: 3
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 13
Formalladung: 0
Komplexität: 178

Physikochemische Eigenschaften

Schmelzpunkt: 215 · 215-220 °C (lit.)
Dichte: 1.23 · 1.23±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
pka: 8.63 · 8.63±0.10(Predicted)
Aggregatzustand: Powder
Farbe: Gray-tan
Wasserlöslichkeit: 85 g/L · 85 g/L (70 ºC)
InChI: 1S/C8H10BNO3/c1-6(11)10-8-4-2-7(3-5-8)9(12)13/h2-5,12-13H,1H3,(H,10,11)
InChIKey: VYEWTHXZHHATTA-UHFFFAOYSA-N
SMILES: CC(=O)Nc1ccc(cc1)B(O)O
CAS Datenbank: 101251 · 101251-09-6(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (11.1%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 9 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 3 (11.1%)

Sicherheitsdaten

wgk: 3
hs_code: 29319090
hazard_code: Xi
hazard_note: Irritant
safety_code: 24/25
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenReactant involved in:Synthesis of TpI2 kinase inhibitorsBiological evaluation of modulators of survival motor neuron proteinCross-coupling with conjugated dienes or terminal alkenes or diazoestersSynthesis of tetrabutylammonium trifluoroboratesRhosium-catalyzed cyanation