2-Chloropyridine-5-boronic acid

HCID 3845034

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Grundinformationen

CAS: 444120-91-6
Standard-SMILES: OB(O)c1ccc(Cl)nc1
InChIKey: WPAPNCXMYWRTTL-UHFFFAOYSA-N
Summenformel: C5H5BClNO2
Durchschnittliche Molmasse: 157,36 g/mol
Monoisotopische Masse: 157,0101863

Namen und Bezeichner

Bevorzugter Name: 2-Chloropyridine-5-boronic acid
IUPAC: (6-chloro-3-pyridinyl)boronic acid
Englischer Name: 2-Chloropyridine-5-boronic acid
Summenformel: C5H5BClNO2
Molmasse: 157.36

Namen und Synonyme

2-Chloropyridine-5-boronic acid444120-91-6DTXSID90397214RefChem:470515DTXCID80348073628-524-0(6-chloropyridin-3-yl)boronic Acid2-Chloro-5-pyridineboronic acid6-chloropyridin-3-ylboronic acidMFCD030949986-Chloro-3-pyridylboronic Acid2-chloro-5-pyridine boronic acid

Weitere Namen anzeigen

2-Chloropyridine-5-BoronicAKOS BRN-0199CAS:444120-91-6RARECHEM AK ML 04422-Chloropyridine-5-b2-chloro-5-pyridine acid6-Chloro-3-pyridylboronic2-choropyridine-5-boronic acid

2-chloro-5-pyridylboronic acid2-chloro-pyridine-5-boronic acid(6-chloro-3-pyridyl)boronic acid2-chloropyridin-5-ylboronic acidBORONIC ACID, (6-CHLORO-3-PYRIDINYL)-6-chloropyridin-3-yl-3-boronic acid6-CHLORO-3-PYRIDINEBORONIC ACID6-CHLOROPYRIDINE-3-BORONIC ACID

Datenbank-Bezeichner

CAS: 444120-91-6
PubChem CID: 3845034
DTXSID: DTXSID90397214
ChEMBL: CHEMBL3236617
EC Number: 628-524-0
Nikkaji: J1.720.050J

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: 165 °C · 165 °C(lit.)
Siedepunkt: 336.9 · 336.9±52.0 °C(Predicted)
Dichte: 1.41 · 1.41±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: soluble in Methanol
Aggregatzustand: powder to crystal
pka: 6.7 · 6.70±0.10(Predicted)
Farbe: White to Light yellow
BRN: 9119810 · 9119810
InChI: 1S/C5H5BClNO2/c7-5-2-1-4(3-8-5)6(9)10/h1-3,9-10H
InChIKey: WPAPNCXMYWRTTL-UHFFFAOYSA-N
SMILES: OB(O)c1ccc(Cl)nc1
CAS Datenbank: 444120 · 444120-91-6(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (98%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (98%)

Sicherheitsdaten

wgk: 3
hs_code: 29349990
risk_code: 36/37/38-22
hazard_code: Xi
safety_code: 26-36/37-36/37/39
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden6-Chloro-3-pyridinylboronic acid can be used:To prepare biologically significant 3-arylcoumarins by reacting with 3-chlorocoumarin through Suzuki reaction.As a substrate in the synthesis of 11-(pyridinylphenyl)steroid with progesterone agonist/antagonist profile.As a substrate in the preparation of α- secondary and tertiary pyridines by the reaction of pyridotriazoles with boronic acids.As a substrate in the palladium-catalyzed α-arylation of saturated cyclic amines and N-methyl amines.