3-Fluoropyridine-4-boronic acid

HCID 2779353

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Grundinformationen

CAS: 458532-97-3
Standard-SMILES: OB(O)c1ccncc1F
InChIKey: QUHSESYLMZVXCN-UHFFFAOYSA-N
Summenformel: C5H5BFNO2
Durchschnittliche Molmasse: 140,91 g/mol
Monoisotopische Masse: 141,03973702

Namen und Bezeichner

Bevorzugter Name: 3-Fluoropyridine-4-boronic acid
IUPAC: (3-fluoro-4-pyridinyl)boronic acid
Englischer Name: 3-Fluoropyridine-4-boronic acid
Summenformel: C5H5BFNO2
Molmasse: 140.91

Namen und Synonyme

3-Fluoropyridine-4-boronic acid458532-97-3(3-fluoropyridin-4-yl)boronic AcidDTXSID40381406RefChem:502011DTXCID20332431802-022-33-Fluoropyridin-4-ylboronic acid(3-FLUORO-4-PYRIDYL)BORONIC ACIDMFCD037885583-fluoro-4-pyridylboronic acid3-Fluoropyridine-4-boronic Acid (contains varying amounts of Anhydride)

Weitere Namen anzeigen

AKOS BRN-0498CAS:458532-97-33-FLUORO-4-PYRIDINEBORONIC ACID3-Fluoropyridine-4-boronicacid98%(3-Fluoro-4-pyridinyl)boronic acid3-Fluoropyridine-4-boronic acid 98%

3-fluoropyridin-4-yl-4-boronic acidBORONIC ACID, (3-FLUORO-4-PYRIDINYL)-SCHEMBL667965SCHEMBL294278803-fluoro-pyridine-4-boronic acidQUHSESYLMZVXCN-UHFFFAOYSA-N3-fluoropyridin-4-yl-boronic acid(3-fluoropyridin-4-yl)boronicAcid

Datenbank-Bezeichner

CAS: 458532-97-3
PubChem CID: 2779353
DTXSID: DTXSID40381406
EC Number: 802-022-3
Nikkaji: J1.748.341B

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: 237 · 237-239
Siedepunkt: 289 · 289.0±50.0 °C(Predicted)
Dichte: 1.34 · 1.34±0.1 g/cm3(Predicted)
storage temp.: -20 °C · Inert atmosphere,Store in freezer, under -20°C
Aggregatzustand: solid
pka: 7.39 · 7.39±0.58(Predicted)
Farbe: Off-white
InChI: 1S/C5H5BFNO2/c7-5-3-8-2-1-4(5)6(9)10/h1-3,9-10H
InChIKey: QUHSESYLMZVXCN-UHFFFAOYSA-N
SMILES: OB(O)c1ccncc1F
CAS Datenbank: 458532 · 458532-97-3(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 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.