2-(Trifluoromethyl)pyridine-4-boronic acid, pinacol ester

HCID 45785708

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Grundinformationen

CAS: 1036990-42-7
Standard-SMILES: CC1(C)OB(c2ccnc(C(F)(F)F)c2)OC1(C)C
InChIKey: CUQOVOZIDNPNHO-UHFFFAOYSA-N
Summenformel: C12H15BF3NO2
Durchschnittliche Molmasse: 273,06 g/mol
Monoisotopische Masse: 273,11479378

Namen und Bezeichner

Bevorzugter Name: 2-(Trifluoromethyl)pyridine-4-boronic acid, pinacol ester
IUPAC: 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine
Englischer Name: 2-(Trifluoromethyl)pyridine-4-boronic acid pinacol ester
Summenformel: C12H15BF3NO2
Molmasse: 273.06

Namen und Synonyme

2-(Trifluoromethyl)pyridine-4-boronic acid, pinacol esterRefChem:462594695-959-01036990-42-74-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine2-(Trifluoromethyl)pyridine-4-boronic acid pinacol esterMFCD096076782-(TRIFLUOROMETHYL)PYRIDIN-4-YLBORONIC ACID PINACOL ESTERCS-W000625DS-14109SY067984(2-(TRIFLUOROMETHYL)PYRIDIN-4-YL)BORONIC ACID PINACOL ESTER

Weitere Namen anzeigen

2-(trifluoroMethyl)-4-(42-trifluoromethylpyridine-4-borate acid2-(TRIFLUOROMETHYL)PYRIDINE-4-BORONIC ACID PINAC2-Trifluoromethyl-4-pyridineboronic acid pinacol ester2- trifluoromethylpyridine -4- boric acid pinacol esterPYRIDINE, 4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-2-(TRIFLUOROMETHYL)-

EN300-7615702-(TRIFLUOROMETHYL)-4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PYRIDINE2-Trifluoromethylpyridine-4-boronic acid pinacol esterSCHEMBL406138SCHEMBL29506948DTXSID60671295BBL101748STL555545

Datenbank-Bezeichner

CAS: 1036990-42-7
PubChem CID: 45785708
DTXSID: DTXSID60671295
EC Number: 695-959-0

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 31,4 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 1
Schwere Atome: 19
Formalladung: 0
Komplexität: 330

Physikochemische Eigenschaften

Siedepunkt: 305 · 305.0±42.0 °C(Predicted)
Dichte: 1.18 · 1.18
storage temp.: -20 °C · Inert atmosphere,Store in freezer, under -20°C
pka: -0.29 · -0.29±0.22(Predicted)
Aggregatzustand: powder
Farbe: White
InChI: InChI=1S/C12H15BF3NO2/c1-10(2)11(3,4)19-13(18-10)8-5-6-17-9(7-8)12(14,15)16/h5-7H,1-4H3
InChIKey: CUQOVOZIDNPNHO-UHFFFAOYSA-N
SMILES: C1(C(F)(F)F)=NC=CC(B2OC(C)(C)C(C)(C)O2)=C1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.