2-(Trifluoromethyl)pyridine-4-boronic acid

HCID 45158880CAS 1093407-58-9

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Grundinformationen

Standard-SMILES: OB(O)c1ccnc(C(F)(F)F)c1
InChIKey: PHLLTVDZCKUNJN-UHFFFAOYSA-N
Summenformel: C6H5BF3NO2
Durchschnittliche Molmasse: 190,92 g/mol
Monoisotopische Masse: 191,03654346

Namen und Bezeichner

Bevorzugter Name: 2-(Trifluoromethyl)pyridine-4-boronic acid
IUPAC: [2-(trifluoromethyl)-4-pyridinyl]boronic acid
Englischer Name: 2-(Trifluoromethyl)pyridine-4-boronic acid
Summenformel: C6H5BF3NO2
Molmasse: 190.92

Namen und Synonyme

2-(Trifluoromethyl)pyridine-4-boronic acidRefChem:462593687-913-31093407-58-9(2-(Trifluoromethyl)pyridin-4-yl)boronic acid2-(trifluoromethyl)pyridin-4-ylboronic acid[2-(trifluoromethyl)pyridin-4-yl]boronic acidMFCD116165222-Trifluoromethyl-pyridine-4-boronic acid[2-(TRIFLUOROMETHYL)-4-PYRIDYL]BORONIC ACID2-(Trifluoromethyl)pyridin-4-yl-4-boronic acidSCHEMBL454134

Weitere Namen anzeigen

4-Borono-2-(trifluoromethyl)pyridine2-Trifluoromethyl-4-pyridineboronic acid2-(Trifluoromethyl)-4-pyridylboronic acid2-(Trifluoromethyl)pyridine-4-boronicacid96%2-(Trifluoromethyl)pyridine-4-boronic acid 96%Boronic acid, B-[2-(trifluoromethyl)-4-pyridinyl]-(2-(Trifluoromethyl)pyridin-4-yl)boronic acid (contains varying amounts of Anhydride)

SCHEMBL29526015DTXSID30669780SBB091209AKOS006283519AB64438PS-9512SY025032DB-059886

Datenbank-Bezeichner

CAS: 1093407-58-9
PubChem CID: 45158880
DTXSID: DTXSID30669780
EC Number: 687-913-3

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

Siedepunkt: 285 ℃ · 285℃
Dichte: 1.44 · 1.44
Flammpunkt: 126 ℃ · 126℃
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Aggregatzustand: solid
pka: 6.56 · 6.56±0.10(Predicted)
InChI: InChI=1S/C6H5BF3NO2/c8-6(9,10)5-3-4(7(12)13)1-2-11-5/h1-3,12-13H
InChIKey: PHLLTVDZCKUNJN-UHFFFAOYSA-N
SMILES: B(C1C=CN=C(C(F)(F)F)C=1)(O)O

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (25%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, 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 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 3 (25%)

Sicherheitsdaten

wgk: WGK 3
ridadr: UN2811
hs_code: 2933399990
risk_code: 25
hazard_code: T
safety_code: 45
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 3 Oral

Chemie und Industrie

Anwendungen

Verwenden2-(Trifluoromethyl)pyridine-4-boronic Acid is a useful intermediate in the preparation of 3,5-Diaryl-2-aminopyridines as a novel class of orally active antimalarials.