2-Fluoropyridine-4-boronic acid

HCID 2783396CAS 401815-98-3

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Grundinformationen

Standard-SMILES: OB(O)c1ccnc(F)c1
InChIKey: WXGBZJJAGLSBPR-UHFFFAOYSA-N
Summenformel: C5H5BFNO2
Durchschnittliche Molmasse: 140,91 g/mol
Monoisotopische Masse: 141,03973702

Namen und Bezeichner

Bevorzugter Name: 2-Fluoropyridine-4-boronic acid
IUPAC: (2-fluoro-4-pyridinyl)boronic acid
Englischer Name: 2-Fluoropyridine-4-boronic acid
Summenformel: C5H5BFNO2
Molmasse: 140.91

Namen und Synonyme

2-Fluoropyridine-4-boronic acid401815-98-3DTXSID40382635RefChem:261130DTXCID20333660640-138-4(2-fluoropyridin-4-yl)boronic Acid2-fluoropyridin-4-ylboronic acid2-Fluoro-4-pyridineboronic acidMFCD04112534(2-fluoro-4-pyridyl)boronic acid2-FLUOROPYRIDIN-4-YL-4-BORONIC ACID

Weitere Namen anzeigen

CAS:401815-98-3uoropyridin-4-yL4-Borono-2-fluoropyridine2-FLUOROPYRIDINE-BORONIC ACID2-Fluoropyridine-4-boronicaci2-Fluoro-4-pyridylboronic acid2-fluoro-4-pyridine boric acid

2-fluoro-pyridin-4-ylboronic acid2-fluoropyridin-4-yl-boronic acid2-fluoro-pyridin-4-yl-boronic acidAC-6985BP-10997F09352-Fluoro-4-pyridinylboronic acid2-fluoro-pyridine-4-boronic acid

Datenbank-Bezeichner

CAS: 401815-98-3
PubChem CID: 2783396
DTXSID: DTXSID40382635
ChEMBL: CHEMBL3236586
EC Number: 640-138-4
Nikkaji: J1.748.337D

Eigenschaften

Berechnete Struktureigenschaften

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

Physikochemische Eigenschaften

Schmelzpunkt: 195 ℃ · ca 195℃
Siedepunkt: 326.8 · 326.8±52.0 °C(Predicted)
Dichte: 1.34 · 1.34±0.1 g/cm3(Predicted)
storage temp.: -20 °C · Inert atmosphere,Store in freezer, under -20°C
Löslichkeit: soluble in Methanol
Aggregatzustand: powder to crystal
pka: 6.51 · 6.51±0.10(Predicted)
Farbe: White to Almost white
InChI: 1S/C5H5BFNO2/c7-5-3-4(6(9)10)1-2-8-5/h1-3,9-10H
InChIKey: WXGBZJJAGLSBPR-UHFFFAOYSA-N
SMILES: OB(O)c1ccnc(F)c1
CAS Datenbank: 401815 · 401815-98-3(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 9 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.