2,4,6-Trifluorophenylboronic Acid

HCID 2779329

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Grundinformationen

CAS: 182482-25-3
Standard-SMILES: OB(O)c1c(F)cc(F)cc1F
InChIKey: IPEIGKHHSZFAEW-UHFFFAOYSA-N
Summenformel: C6H4BF3O2
Durchschnittliche Molmasse: 175,9 g/mol
Monoisotopische Masse: 176,02564443

Namen und Bezeichner

Bevorzugter Name: 2,4,6-Trifluorophenylboronic Acid
IUPAC: (2,4,6-trifluorophenyl)boronic acid
Englischer Name: 2,4,6-Trifluorophenylboronic acid
Summenformel: C6H4BF3O2
Molmasse: 175.9

Namen und Synonyme

2,4,6-Trifluorophenylboronic acid182482-25-3(2,4,6-trifluorophenyl)boronic Acido,o,p-trifluorophenylboronic acidDTXSID90381390RefChem:442919DTXCID60332415681-558-82,4,6-Trifluorobenzeneboronic AcidMFCD01863169Boronic acid, B-(2,4,6-trifluorophenyl)-AKOS000285062

Weitere Namen anzeigen

CAS:182482-25-3RARECHEM AH PB 0121Trifluorobenzeneboronic aci2,4,6-Trifluorophenylboronic2,4,6-Trilfuorophenylboronic acid2,4,6-Trifluoronenzeneboronic acid2,4,6-trifluorophenyl(dihydroxy)borane

GS-6757SY050268CS-0007600EN300-2210522,4,6-TrifluorophenylboronicacidBoronic acid, (2,4,6-trifluorophenyl)-AM8081092,4,6-Trifluorophenylboron

Datenbank-Bezeichner

CAS: 182482-25-3
PubChem CID: 2779329
DTXSID: DTXSID90381390
ChEMBL: CHEMBL91770
UNII: 2BR5QEA7B5
EC Number: 681-558-8
Nikkaji: J1.853.707I

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 40,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 1
Schwere Atome: 12
Formalladung: 0
Komplexität: 146

Physikochemische Eigenschaften

Schmelzpunkt: 228 · 228-235 °C (lit.)
Siedepunkt: 236 · 236.0±50.0 °C(Predicted)
Dichte: 1.44 · 1.44±0.1 g/cm3(Predicted)
storage temp.: -20 °C · Inert atmosphere,Store in freezer, under -20°C
Löslichkeit: soluble in Methanol
pka: 8.26 · 8.26±0.58(Predicted)
Aggregatzustand: Crystalline Powder
Farbe: White to off-white
BRN: 8549766 · 8549766
InChI: 1S/C6H4BF3O2/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2,11-12H
InChIKey: IPEIGKHHSZFAEW-UHFFFAOYSA-N
SMILES: OB(O)c1c(F)cc(F)cc1F
CAS Datenbank: 182482 · 182482-25-3(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 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.