(2-Chloropyridin-3-yl)boronic acid

HCID 2762704CAS 381248-04-0

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Grundinformationen

Standard-SMILES: OB(O)c1cccnc1Cl
InChIKey: VRDAOVQZVXYRNH-UHFFFAOYSA-N
Summenformel: C5H5BClNO2
Durchschnittliche Molmasse: 157,36 g/mol
Monoisotopische Masse: 157,01018648

Namen und Bezeichner

Bevorzugter Name: (2-Chloropyridin-3-yl)boronic acid
IUPAC: (2-chloro-3-pyridinyl)boronic acid
Englischer Name: 2-Chloro-3-pyridylboronic acid
Summenformel: C5H5BClNO2
Molmasse: 157.36

Namen und Synonyme

(2-chloropyridin-3-yl)boronic AcidDTXSID00376378RefChem:1049676DTXCID00327406381248-04-02-Chloropyridine-3-boronic acid2-Chloro-3-pyridylboronic acid2-chloropyridin-3-ylboronic acid2-chloro-3-pyridineboronic acidMFCD03094997(2-chloro-3-pyridyl)boronic acid2-chloropyridin-3-yl-3-boronic acid

Weitere Namen anzeigen

AKOS BRN-0504CAS:381248-04-02-Chloropyridine-3-Boronicchloro pyridin-2-yl boronate2-Chloro-3-pyridylboronicaci2-CHLORO-3-PYRIDIEBORONICACID2-Chloro-3-pyridilboronic acid3-Chlorpyridine-3-boronic acid2-choropyridine-3-boronic acid

2-chloro-3-pyridinylboronic acid2-Chloro-3-pyridyl boronic acidSCHEMBL315754(2-chloropyridin-3-yl)boronicAcidBORONIC ACID, B-(2-CHLORO-3-PYRIDINYL)-AS-3108HY-32953SY014063

Datenbank-Bezeichner

CAS: 381248-04-0
PubChem CID: 2762704
DTXSID: DTXSID00376378
ChEMBL: CHEMBL3236607
EC Number: 624-435-6
Nikkaji: J1.702.367E

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: 121 · 121-134 °C
Siedepunkt: 349.3 · 349.3±52.0 °C(Predicted)
Dichte: 1.41 · 1.41±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
Löslichkeit: soluble in Methanol
Aggregatzustand: Crystalline Powder
pka: 6.59 · 6.59±0.58(Predicted)
Farbe: White
BRN: 9119913 · 9119913
InChI: 1S/C5H5BClNO2/c7-5-4(6(9)10)2-1-3-8-5/h1-3,9-10H
InChIKey: VRDAOVQZVXYRNH-UHFFFAOYSA-N
SMILES: OB(O)c1cccnc1Cl
CAS Datenbank: 381248 · 381248-04-0(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 45 reports by companies from 5 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
ridadr: 2811
hs_code: 29333990
risk_code: 36/37/38-20/21/22
hazard_code: Xi
hazard_note: Irritant/Keep Cold
safety_code: 26-36-36/37/39-24/25-22
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenReactant for:Synthesis of Et canthinone-3-carboxylates from Et 4-bromo-6-methoxy-1,5-naphthyridine-3-carboxylate via a Pd-catalyzed Suzuki-Miyaura coupling and a Cu-catalyzed amidation reactionPreparation of arylmethylpyrrolidinylmethanols and amine derivatives via reaction with MIDA followed by Suzuki reaction with halides or amination with aminesPreparation of arylazabicyclooctane derivatives as potential arginine vasopressin receptor antagonistsRegioselective preparation of halo-oligopyridines and oligopyridines by the Suzuki-Miyaura cross-coupling reaction