[5-(Trifluoromethyl)pyridin-3-yl]boronic acid

HCID 45158900

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Grundinformationen

CAS: 947533-51-9
Standard-SMILES: OB(O)c1cncc(C(F)(F)F)c1
InChIKey: SFBQNNGMEKUJAN-UHFFFAOYSA-N
Summenformel: C6H5BF3NO2
Durchschnittliche Molmasse: 190,92 g/mol
Monoisotopische Masse: 191,03654346

Namen und Bezeichner

Bevorzugter Name: [5-(Trifluoromethyl)pyridin-3-yl]boronic acid
IUPAC: [5-(trifluoromethyl)-3-pyridinyl]boronic acid
Englischer Name: 5-Trifluoromethyl-pyridine-3-boronic acid
Summenformel: C6H5BF3NO2
Molmasse: 190.92

Namen und Synonyme

(5-(Trifluoromethyl)pyridin-3-yl)boronic acid[5-(trifluoromethyl)pyridin-3-yl]boronic acidDTXSID60669793RefChem:551007DTXCID20620542816-370-9947533-51-95-Trifluoromethyl-pyridine-3-boronic acid3-Trifluoromethylpyridine-5-boronic acid5-Trifluoromethylpyridine-3-boronic acidMFCD099520415-(Trifluoromethyl)pyridine-3-boronic acid

Weitere Namen anzeigen

5-TRIFLUOROMETHYL-PYRIDINE-3-BORONIC ACI[5-(trifluoromethyl)-3-pyridinyl]boronic acid(5-Trifluoromethylpyridin-3-yl)boronic acid, 95%BP 33117 5-TRIFLUOROMETHYL-PYRIDINE-3-BORONIC ACID

5-(trifluoromethyl)pyridin-3-ylboronic acid[5-(TRIFLUOROMETHYL)-3-PYRIDYL]BORONIC ACID3-TRIFLUOROMETHYL-5-PYRIDYL BORONIC ACID(5-Trifluoromethylpyridin-3-yl)boronic acid3-(trifluoromethyl)pyridine-5-boronic acid3-Borono-5-(trifluoromethyl)pyridineSCHEMBL272665-trifluoromethyl-3-pyridineboric acid

Datenbank-Bezeichner

CAS: 947533-51-9
PubChem CID: 45158900
DTXSID: DTXSID60669793
EC Number: 816-370-9
Nikkaji: J2.731.960B

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 53,4 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 1
Schwere Atome: 13
Formalladung: 0
Komplexität: 176

Physikochemische Eigenschaften

Schmelzpunkt: 300.8 °C · 300.8 °C (decomp)
Siedepunkt: 299.9 · 299.9±50.0 °C(Predicted)
Dichte: 1.44 · 1.44±0.1 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Aggregatzustand: Crystalline Powder
pka: 5.9 · 5.90±0.10(Predicted)
Farbe: White to yellow
InChI: InChI=1S/C6H5BF3NO2/c8-6(9,10)4-1-5(7(12)13)3-11-2-4/h1-3,12-13H
InChIKey: SFBQNNGMEKUJAN-UHFFFAOYSA-N
SMILES: B(C1=CC(C(F)(F)F)=CN=C1)(O)O

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.