1-Ethyl-1H-pyrazole-4-boronic acid, pinacol ester

HCID 11379045

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Grundinformationen

CAS: 847818-70-6
Standard-SMILES: CCn1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChIKey: UGCRHVPUHAXAAE-UHFFFAOYSA-N
Summenformel: C11H19BN2O2
Durchschnittliche Molmasse: 222,09 g/mol
Monoisotopische Masse: 222,15395825

Namen und Bezeichner

Bevorzugter Name: 1-Ethyl-1H-pyrazole-4-boronic acid, pinacol ester
IUPAC: 1-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
Englischer Name: 1-Ethyl-1H-pyrazole-4-boronic acid, pinacol ester
Summenformel: C11H19BN2O2
Molmasse: 222.09

Namen und Synonyme

1-Ethyl-1H-pyrazole-4-boronic acid, pinacol ester1-Ethylpyrazole-4-boronic acid pinacol esterRefChem:432346623-041-1847818-70-61-Ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole1-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole1-Ethyl-1H-pyrazole-4-boronic acid pinacol esterMFCD098641881-ethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazoleSCHEMBL7909051H-PYRAZOLE, 1-ETHYL-4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-

Weitere Namen anzeigen

1-Eth1-Ethyl-1H-pyrazole-4-boronic acid, pina1-ethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole1-Ethylpyrazole-4-boronic acid pinacol ester - [E10401]

AKOS015902629DS-24041-Ethyl-1H-pyrazole-4-boronic acid pinacol ester, 97%1-Ethylpyrazole-4-boronic acid pinacol ester;1-Ethyl-1H-pyrazole-4-boronic acid, pinacol esterDTXSID80464045(1-ETHYL-1H-PYRAZOL-4-YL)BORONIC ACID PINACOL ESTERSBB096249STL415199

Datenbank-Bezeichner

CAS: 847818-70-6
PubChem CID: 11379045
DTXSID: DTXSID80464045
EC Number: 623-041-1
Nikkaji: J2.138.996J

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 36,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 16
Formalladung: 0
Komplexität: 255

Physikochemische Eigenschaften

Schmelzpunkt: 44 · 44-49°C
Siedepunkt: 322.6 · 322.6±15.0 °C(Predicted)
Dichte: 1.04 · 1.04±0.1 g/cm3(Predicted)
Brechungsindex: 1.48 · 1.48
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Aggregatzustand: clear liquid
pka: 2.11 · 2.11±0.10(Predicted)
Farbe: Colorless to Almost colorless
InChI: InChI=1S/C11H19BN2O2/c1-6-14-8-9(7-13-14)12-15-10(2,3)11(4,5)16-12/h7-8H,6H2,1-5H3
InChIKey: UGCRHVPUHAXAAE-UHFFFAOYSA-N
SMILES: N1(CC)C=C(B2OC(C)(C)C(C)(C)O2)C=N1
CAS Datenbank: 847818 · 847818-70-6

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 44 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.