(3,4,5-Trifluorophenyl)boronic Acid (contains varying amounts of Anhydride)

HCID 2734671

Notizen Reaktionen

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

CAS: 143418-49-9
Standard-SMILES: OB(O)c1cc(F)c(F)c(F)c1
InChIKey: UHDDEIOYXFXNNJ-UHFFFAOYSA-N
Summenformel: C6H4BF3O2
Durchschnittliche Molmasse: 175,9 g/mol
Monoisotopische Masse: 176,02564443

Namen und Bezeichner

Bevorzugter Name: (3,4,5-Trifluorophenyl)boronic Acid (contains varying amounts of Anhydride)
IUPAC: (3,4,5-trifluorophenyl)boronic acid
Englischer Name: 3,4,5-Trifluorophenylboronic acid
Summenformel: C6H4BF3O2
Molmasse: 175.9

Namen und Synonyme

(3,4,5-trifluorophenyl)boronic Acid(3,4,5-Trifluorophenyl)boronic Acid (contains varying amounts of Anhydride)RefChem:399269604-355-83,4,5-Trifluorophenylboronic acid143418-49-93,4,5-Trifluorobenzeneboronic Acid3,4,5-Trifluorophenyl boronic acidMFCD02093069C6H4BF3O2Boronic acid, (3,4,5-trifluorophenyl)-BORONIC ACID, B-(3,4,5-TRIFLUOROPHENYL)-

Weitere Namen anzeigen

AKOS BRN-0138CAS:143418-49-93,4,5-Trifluoropheny3,4,5-trifluoroborate5-Trifluorophenylboronic acid3,4,5-three fluorophenyl borate3,4,5-Trifluophenylboronic acid3,4,5-Trifluorophenylboronic Aicd

3,4,5-TrifluorophenylboronicacidEC 604-355-8647DUL2RLNSCHEMBL177479orb2940038DTXSID603704383,4,5-Trifluorphenylboronic acidCS-D1006

Datenbank-Bezeichner

CAS: 143418-49-9
PubChem CID: 2734671
DTXSID: DTXSID60370438
UNII: 647DUL2RLN
EC Number: 604-355-8
Nikkaji: J754.652A

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: 290 · 290-295 °C (lit.)
Siedepunkt: 263.6 · 263.6±50.0 °C(Predicted)
Dichte: 1 · 1,087g/cm
Brechungsindex: 1 · 1,423-1,425
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: 18.43 g/l · 18.43g/l
Aggregatzustand: Powder
pka: 6.54 · 6.54±0.11(Predicted)
Farbe: Tan
BRN: 7371914 · 7371914
InChI: InChI=1S/C6H4BF3O2/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,11-12H
InChIKey: UHDDEIOYXFXNNJ-UHFFFAOYSA-N
SMILES: B(C1=CC(F)=C(F)C(F)=C1)(O)O
CAS Datenbank: 143418 · 143418-49-9(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302 (93.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P273, P280, P301+P317, P305+P354+P338, P317, P330, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 116 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 11-10-2010 https://echa.europa.eu/registration-dossier/-/registered-dossier/4820

Hazard Classes and CategoriesAcute Tox. 4 (93.1%)

Sicherheitsdaten

wgk: 3
ridadr: 3077
hs_code: 29163990
risk_code: 51/53-36-22-36/37/38
hazard_code: N-Xn,Xi
safety_code: 61-26-37/39-36
hazard_class: IRRITANT
Speicherklasse: 13 - Non Combustible Solids
Hazard Classifications: Acute Tox. 4 OralAquatic Chronic 2Eye Irrit. 2

Chemie und Industrie

Anwendungen · 2 Einträge

Beschreibung3,4,5-Trifluorophenylboronic acid is an arylboronic acid compound used in organic synthesis and as a reaction reagent. It can be used as a catalyst to catalyse the direct amidation of amino acid derivatives and the direct polycondensation of carboxylic acids and amines; it can also be used in the formation of new 1:1 co-crystals with urea C6H4BF3O2-CH4N2O components.

VerwendenIntermediates of Liquid Crystals