2-Methylpyridine-4-boronic acid pinacol ester

HCID 16414274

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Grundinformationen

CAS: 660867-80-1
Standard-SMILES: Cc1cc(B2OC(C)(C)C(C)(C)O2)ccn1
InChIKey: MBTULFIFECUURA-UHFFFAOYSA-N
Summenformel: C12H18BNO2
Durchschnittliche Molmasse: 219,09 g/mol
Monoisotopische Masse: 219,14305922

Namen und Bezeichner

Bevorzugter Name: 2-Methylpyridine-4-boronic acid pinacol ester
IUPAC: 2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
Englischer Name: 2-Methylpyridine-4-boronic acid pinacol ester
Summenformel: C12H18BNO2
Molmasse: 219.09

Namen und Synonyme

2-Methylpyridine-4-boronic acid pinacol esterRefChem:476235640-270-2660867-80-12-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridineMFCD08061590DTXSID505859982-methyl-4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)pyridine2-Methyl-4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-pyridineA25370PYRIDINE, 2-METHYL-4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-SCHEMBL253320

Weitere Namen anzeigen

CAS:660867-80-12-Methylpyridine-4-2-aMino-4-pyridine boronic ester2-Picoline-4-boronic acid pinacolate2-Picoline-4-boronic acid pinacol ester2-Methylpyridine-4-boronic acid pinacol2-Methyl-4-pyridineboronic acid pinacol ester2-(2-Methyl-4-pyridyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

(2-METHYLPYRIDIN-4-YL)BORONIC ACID PINACOL ESTERSCHEMBL295027322-methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridineMBTULFIFECUURA-UHFFFAOYSA-N2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-pyridineBBL101523STL555319AKOS005259389

Datenbank-Bezeichner

CAS: 660867-80-1
PubChem CID: 16414274
DTXSID: DTXSID50585998
EC Number: 640-270-2
Nikkaji: J3.441.499H

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 31,4 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 16
Formalladung: 0
Komplexität: 252

Physikochemische Eigenschaften

Schmelzpunkt: 66 · 66-71°C
Siedepunkt: 315.9 · 315.9±30.0 °C(Predicted)
Dichte: 1.02 · 1.02
storage temp.: -20 °C · Inert atmosphere,Store in freezer, under -20°C
Löslichkeit: soluble in Methanol
Aggregatzustand: powder to crystal
pka: 5.11 · 5.11±0.10(Predicted)
Farbe: White to Almost white
InChI: 1S/C12H18BNO2/c1-9-8-10(6-7-14-9)13-15-11(2,3)12(4,5)16-13/h6-8H,1-5H3
InChIKey: MBTULFIFECUURA-UHFFFAOYSA-N
SMILES: Cc1cc(ccn1)B2OC(C)(C)C(C)(C)O2

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (11.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 9 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.