2-Chloropyridine-4-boronic acid, pinacol ester

HCID 5103408CAS 458532-84-8

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Grundinformationen

Standard-SMILES: CC1(C)OB(c2ccnc(Cl)c2)OC1(C)C
InChIKey: UUEQDBHKMOFLDP-UHFFFAOYSA-N
Summenformel: C11H15BClNO2
Durchschnittliche Molmasse: 239,51 g/mol
Monoisotopische Masse: 239,0884368

Namen und Bezeichner

Bevorzugter Name: 2-Chloropyridine-4-boronic acid, pinacol ester
IUPAC: 2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
Englischer Name: 2-Chloropyridine-4-boronic acid pinacol ester
Summenformel: C11H15BClNO2
Molmasse: 239.51

Namen und Synonyme

2-Chloropyridine-4-boronic acid, pinacol esterRefChem:470511640-537-3458532-84-82-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine2-Chloropyridine-4-boronic acid pinacol esterMFCD040398702-Chloro-4-(4,4,5,5-tetramethyl-[1,3,2]-dioxaborolan-2-yl)-pyridine2-Chloro-4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-pyridine2-Chloropyridine-4-boronicacid pinacol esterFT-0677405Pyridine, 2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-

Weitere Namen anzeigen

H500702-Chloro-4-(4CAS:458532-84-82-chloropyridine-4-borate acid2-CHLOROPYRIDINE-4-BORONIC PINACOL ESTER6-Chloropyridine-4-boronic acid pinacol ester2-CHLOROPYRIDIN-4-YLBORONIC ACID PINACOL ESTER2-Chloropyridine-4-boronic acid pinacol ester，98%2-Chloropyridine-4-boronic acid, pinacol ester 97%

2-CHLOROPYRIDINE-4-BORONIC ACID PINACOLSCHEMBL394155(2-CHLOROPYRIDIN-4-YL)BORONIC ACID PINACOL ESTERSCHEMBL295027542-chloro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridineDTXSID30408358SBB099132AKOS015851291

Datenbank-Bezeichner

CAS: 458532-84-8
PubChem CID: 5103408
DTXSID: DTXSID30408358
EC Number: 640-537-3
Nikkaji: J1.748.339K

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: 257

Physikochemische Eigenschaften

Schmelzpunkt: 64.7 · 64.7-64.8°C
Siedepunkt: 338.2 · 338.2±27.0 °C(Predicted)
Dichte: 1.14 · 1.14±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Aggregatzustand: powder to crystal
pka: -0.58 · -0.58±0.10(Predicted)
Farbe: White to Light yellow to Light orange
InChI: 1S/C11H15BClNO2/c1-10(2)11(3,4)16-12(15-10)8-5-6-14-9(13)7-8/h5-7H,1-4H3
InChIKey: UUEQDBHKMOFLDP-UHFFFAOYSA-N
SMILES: CC1(C)OB(OC1(C)C)c2ccnc(Cl)c2
CAS Datenbank: 458532 · 458532-84-8(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (11.1%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, 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.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 3 (11.1%)

Sicherheitsdaten

wgk: WGK 3
ridadr: UN 2811 6.1 / PGIII
hs_code: 2933399990
risk_code: 25-36
hazard_code: Xi,T
safety_code: 26-45
hazard_class: IRRITANT
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 3 OralEye Irrit. 2

Chemie und Industrie

Anwendungen

Verwenden2-Chloropyridine-4-boronic acid pinacol ester is a pharmaceutical intermediate ingredient used in the preparation of anti-tumour inhibitor pyrimidine compounds, mainly in organic reagents and experimental research.