2-Fluoropyridine-3-boronic acid

HCID 2783270CAS 174669-73-9

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Grundinformationen

Standard-SMILES: OB(O)c1cccnc1F
InChIKey: YUHZIUAREWNXJT-UHFFFAOYSA-N
Summenformel: C5H5BFNO2
Durchschnittliche Molmasse: 140,91 g/mol
Monoisotopische Masse: 141,0397367

Namen und Bezeichner

Bevorzugter Name: 2-Fluoropyridine-3-boronic acid
IUPAC: (2-fluoro-3-pyridinyl)boronic acid
Englischer Name: 2-Fluoro-3-pyridylboronic acid
Summenformel: C5H5BFNO2
Molmasse: 140.91

Namen und Synonyme

2-Fluoropyridine-3-boronic acidRefChem:472663626-841-9174669-73-9(2-fluoropyridin-3-yl)boronic Acid2-Fluoro-3-pyridylboronic acid2-fluoro-3-pyridineboronic acid2-fluoropyridin-3-ylboronic acid(2-fluoro-3-pyridyl)boronic acidMFCD03411557BORONIC ACID, B-(2-FLUORO-3-PYRIDINYL)-2-fluoropyridin-3-yl-3-boronic acid

Weitere Namen anzeigen

AKOS BRN-0506JACS-174669-73-92-Fluoro-3-pyridylboronic3-Borono-2-fluoropyridine2-Fluoropyridine-3-boronicuoro-3-pyridineboronic acid

2-fluoropryridine-3-boronic acid(2-fluoro-3-pyridinyl)boronic acidBORONIC ACID, (2-FLUORO-3-PYRIDINYL)-2-fluoro-3-pyridinylboronic acidSCHEMBL281652-fluoro-pyridyl boronic acidorb29401182-fluoropyridine 3-boronic acid

Datenbank-Bezeichner

CAS: 174669-73-9
PubChem CID: 2783270
DTXSID: DTXSID30382548
ChEMBL: CHEMBL3236608
EC Number: 626-841-9
Nikkaji: J1.702.371C

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: 274 · 274-283 °C
Siedepunkt: 322.6 · 322.6±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: solid
pka: 6.68 · 6.68±0.58(Predicted)
Farbe: white
BRN: 9119935 · 9119935
InChI: 1S/C5H5BFNO2/c7-5-4(6(9)10)2-1-3-8-5/h1-3,9-10H
InChIKey: YUHZIUAREWNXJT-UHFFFAOYSA-N
SMILES: OB(O)c1cccnc1F
CAS Datenbank: 174669 · 174669-73-9(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 (97.9%): 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 48 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 (97.9%)

Sicherheitsdaten

wgk: 3
tsca: No
hs_code: 29333990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenReactant involved in:Heterocyclization eith α-oxocarboxylic acidsSuzuki-Miyaura coupling reactionsAdditionally used as a precursor to biologically active molecules including:Heteroaryl benzylureas with glycogen synthase kinase 3 inhibitory activityCarboxyindoles with HCV NS5B polymerase inhibitory activityPyrazolyl- and thienyl-aminohydantoins with BACE1 inhibitory activity