1-Benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

HCID 2734771

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Grundinformationen

CAS: 761446-45-1
Standard-SMILES: CC1(C)OB(c2cnn(Cc3ccccc3)c2)OC1(C)C
InChIKey: ZVPORPUUZXIPEF-UHFFFAOYSA-N
Summenformel: C16H21BN2O2
Durchschnittliche Molmasse: 284,2 g/mol
Monoisotopische Masse: 284,16960831

Namen und Bezeichner

Bevorzugter Name: 1-Benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
IUPAC: 1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
Englischer Name: 1-Benzyl-1H-pyrazole-4-boronic acid pinacol ester
Summenformel: C16H21BN2O2
Molmasse: 284.16

Namen und Synonyme

761446-45-11-Benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazoleDTXSID803704951-benzyl-1h-pyrazole-4-boronic acid, pinacol esterRefChem:429907DTXCID50321530671-685-71-(Phenylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole1-Benzyl-1H-pyrazole-4-boronic acid pinacol ester1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazoleMFCD037892521-Benzylpyrazole-4-boronic acid pinacol ester

Weitere Namen anzeigen

1-Benzyl-1H-pyrazole-4-boronic acid pinacol1-BENZYL- 4-PYRAZOLEBORONIC ACID PINACOL ESTER1-Benzyl-1H-pyrazole-4-boronic acid picol ester1-BENZYLPYRAZOLE-4-BORONIC ACID PINACOL ESTER, 95%1-Benzyl-1H-pyrazol-4-ylboronic acid, pinacol ester

1-benzyl-4-1h-pyrazoleboronic acid, pinacol ester1-BENZYL-4-PYRAZOLEBORONIC ACID PINACOL ESTERSCHEMBL988141-benzyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazoleAKOS015950592AB16116SY006076Z1741960567

Datenbank-Bezeichner

CAS: 761446-45-1
PubChem CID: 2734771
DTXSID: DTXSID80370495
EC Number: 671-685-7
Nikkaji: J3.652.743I

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 36,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 21
Formalladung: 0
Komplexität: 353

Physikochemische Eigenschaften

Schmelzpunkt: 86 · 86-90 °C(lit.)
Siedepunkt: 427.9 · 427.9±28.0 °C(Predicted)
Dichte: 1.07 · 1.07±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: soluble in Methanol
pka: 1.85 · 1.85±0.10(Predicted)
Aggregatzustand: solid
Farbe: white to yellow
Wasserlöslichkeit: Insoluble
InChI: 1S/C16H21BN2O2/c1-15(2)16(3,4)21-17(20-15)14-10-18-19(12-14)11-13-8-6-5-7-9-13/h5-10,12H,11H2,1-4H3
InChIKey: ZVPORPUUZXIPEF-UHFFFAOYSA-N
SMILES: CC1(C)OB(OC1(C)C)c2cnn(Cc3ccccc3)c2
CAS Datenbank: 761446 · 761446-45-1(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (16.7%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 6 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (16.7%)

Sicherheitsdaten

wgk: 3
tsca: No
hs_code: 29331990
risk_code: 36/37/38-23-22
hazard_code: Xi
hazard_note: Irritant
safety_code: 22-24/25-37/39-26-36/37/38
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden1-Benzylpyrazole-4-boronic acid pinacol ester can be used:As a model compound in the study of the stability of boronate esters in different alcohols using the LCMS technique.As a substrate in the study of palladium-catalyzed methylation of heteroaryl boronate esters using iodomethane.As a substrate in the preparation of bromodifluoromethylthiolated arenes, applicable in the radiosynthesis of [18F]ArylSCF3 compounds.