1-(Ethoxycarbonylmethyl)-1H-pyrazole-4-boronic acid pinacol ester
Grundinformationen
- CAS
864754-16-5- Standard-SMILES
CCOC(=O)Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1- InChIKey
YUEZJHOSHBTWPV-UHFFFAOYSA-N- Summenformel
- C13H21BN2O4
- Durchschnittliche Molmasse
- 280,13 g/mol
- Monoisotopische Masse
- 280,15943755
Namen und Bezeichner
- Bevorzugter Name
- 1-(Ethoxycarbonylmethyl)-1H-pyrazole-4-boronic acid pinacol ester
- IUPAC
- ethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]acetate
- Englischer Name
- 1-(Ethoxycarbonylmethyl)-1H-pyrazole-4-boronic acid, pinacol ester
- Summenformel
- C13H21BN2O4
- Molmasse
- 280.13
Namen und Synonyme
1-(Ethoxycarbonylmethyl)-1H-pyrazole-4-boronic acid pinacol esterRefChem:427783625-905-3864754-16-5ethyl 2-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl)acetateMFCD087060261-(ETHOXYCARBONYLMETHYL)-1H-PYRAZOLE-4-BORONIC ACID, PINACOL ESTERethyl 2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1h-pyrazol-1-yl]acetate1-(Ethoxycarbonylmethyl)pyrazole-4-boronic Acid Pinacol EsterETHYL 2-[4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PYRAZOL-1-YL]ACETATESCHEMBL938503DTXSID80584919
Weitere Namen anzeigen
ethyl 2-(4-(4,4,5,5-tet1-(Ethoxycarbonylmethyl)-1HH-pyrazole-4-boronic acid pinacol ester
ethyl [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1h-pyrazol-1-yl]acetateethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]acetateYUEZJHOSHBTWPV-UHFFFAOYSA-N(1-(2-ETHOXY-2-OXOETHYL)-1H-PYRAZOL-4-YL)BORONIC ACID PINACOL ESTERAKOS015960182CS-W012278GS-5862SB12209
Datenbank-Bezeichner
- CAS
864754-16-5- PubChem CID
- 16218385
- DTXSID
DTXSID80584919- EC Number
- 625-905-3
Eigenschaften
Berechnete Struktureigenschaften
- Polarare Oberfläche (TPSA)
- 62,6 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 5
- Frei drehbare Bindungen
- 5
- Schwere Atome
- 20
- Formalladung
- 0
- Komplexität
- 359
Physikochemische Eigenschaften
- Siedepunkt
- 390.8 · 390.8±22.0 °C(Predicted)
- Dichte
- 1.12 · 1.12±0.1 g/cm3(Predicted)
- Brechungsindex
- 20 · n20/D 1.4814
- Flammpunkt
- 110 °C · 110 °C
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- Aggregatzustand
- liquid
- pka
- 1.49 · 1.49±0.10(Predicted)
- InChI
- 1S/C13H21BN2O4/c1-6-18-11(17)9-16-8-10(7-15-16)14-19-12(2,3)13(4,5)20-14/h7-8H,6,9H2,1-5H3
- InChIKey
- YUEZJHOSHBTWPV-UHFFFAOYSA-N
- SMILES
- CCOC(=O)Cn1cc(cn1)B2OC(C)(C)C(C)(C)O2
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
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 40 reports by companies from 3 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
- 3
- hs_code
- 2933199090
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- Speicherklasse
- 10 - Combustible liquids
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
Chemie und Industrie
Anwendungen
Verwenden1-(Ethoxycarbonylmethyl)-1H-pyrazole-4-boronic acid pinacol ester
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
Anbieter82 Anbieter
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