2-Chloropyridine-4-boronic acid

HCID 5151595

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Grundinformationen

CAS: 458532-96-2
Standard-SMILES: OB(O)c1ccnc(Cl)c1
InChIKey: WJYRVVDXJMJLTN-UHFFFAOYSA-N
Summenformel: C5H5BClNO2
Durchschnittliche Molmasse: 157,36 g/mol
Monoisotopische Masse: 157,01018648

Namen und Bezeichner

Bevorzugter Name: 2-Chloropyridine-4-boronic acid
IUPAC: (2-chloro-4-pyridinyl)boronic acid
Englischer Name: 2-Chloro-4-pyridylboronic acid
Summenformel: C5H5BClNO2
Molmasse: 157.36

Namen und Synonyme

2-Chloropyridine-4-boronic acidRefChem:470510628-060-9458532-96-22-Chloro-4-pyridylboronic acid(2-chloropyridin-4-yl)boronic Acid2-Chloro-4-pyridineboronic acid2-chloropyridin-4-ylboronic acidMFCD037884162-CHLORO-4-PYRIDINYLBORONIC ACID2-chloropyridin-4-yl-4-boronic acid2-chloropyridin-4-yl boronic acid

Weitere Namen anzeigen

AKOS BRN-0495Chloro-4-pyridylboronicA4-Borono-2-chloropyridine2-Chloropyridine-4-Boronic2-Chloro-4-pyridylboronicaci

(2-chloro-4-pyridyl)boronic acid(2-chloro-4-pyridinyl)boronic acidBORONIC ACID, (2-CHLORO-4-PYRIDINYL)-2-CHLOROPYRIDIN-4-BORONIC ACIDSCHEMBL200588orb2940114CHEMBL3236585SCHEMBL29717267

Datenbank-Bezeichner

CAS: 458532-96-2
PubChem CID: 5151595
DTXSID: DTXSID90408874
ChEMBL: CHEMBL3236585
EC Number: 628-060-9
Nikkaji: J1.748.336F

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 53,4 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 10
Formalladung: 0
Komplexität: 114

Physikochemische Eigenschaften

Schmelzpunkt: 155 · 155-163 °C
Siedepunkt: 355.2 · 355.2±52.0 °C(Predicted)
Dichte: 1.41 · 1.41±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 6.57 · 6.57±0.10(Predicted)
Aggregatzustand: powder to crystal
Farbe: White to Almost white
InChI: 1S/C5H5BClNO2/c7-5-3-4(6(9)10)1-2-8-5/h1-3,9-10H
InChIKey: WJYRVVDXJMJLTN-UHFFFAOYSA-N
SMILES: OB(O)c1ccnc(Cl)c1
CAS Datenbank: 458532 · 458532-96-2(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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 49 reports by companies from 9 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: 29333990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden2-Chloropyridine-4-boronic Acid is a substrate in a peroxide mediated hydroxydeboronation providing good yields of halohydroxypyridines. It is also a reagent used to prepare IRAK-4 inhibitors.