3-(Trifluoromethoxy)phenylboronic Acid (contains varying amounts of Anhydride)

HCID 2734385CAS 179113-90-7

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Grundinformationen

Standard-SMILES: OB(O)c1cccc(OC(F)(F)F)c1
InChIKey: UWDFWVLAHRQSKK-UHFFFAOYSA-N
Summenformel: C7H6BF3O3
Durchschnittliche Molmasse: 205,93 g/mol
Monoisotopische Masse: 206,03620911

Namen und Bezeichner

Bevorzugter Name: 3-(Trifluoromethoxy)phenylboronic Acid (contains varying amounts of Anhydride)
IUPAC: [3-(trifluoromethoxy)phenyl]boronic acid
Englischer Name: 3-Trifluoromethoxyphenylboronic acid
Summenformel: C7H6BF3O3
Molmasse: 205.93

Namen und Synonyme

3-(Trifluoromethoxy)phenylboronic acid (contains varying amounts of Anhydride)RefChem:496304642-464-2179113-90-73-(Trifluoromethoxy)phenylboronic acid3-Trifluoromethoxyphenylboronic acid(3-(Trifluoromethoxy)phenyl)boronic acid[3-(trifluoromethoxy)phenyl]boronic Acid3-(Trifluoromethoxy)benzeneboronic AcidMFCD01320697Boronic acid, B-[3-(trifluoromethoxy)phenyl]-Boronic acid, [3-(trifluoromethoxy)phenyl]-

Weitere Namen anzeigen

AKOS BRN-01693-(TrifluoromethoxyRARECHEM AH PB 00673-Trifluoromethoxyph3-(Trifluoromethoxy)Phenylboro3-(Trifluormethoxy)phenylboronic acid3-(trifluoromethoxy)phenyl]boronicaci3-(Trifluoromethoxy)phenylboronic aicdM-(TRIFLUOROMETHOXY)PHENYLBORONIC ACID

3-(trifluoromethoxy)phenyl boronic acidSCHEMBL282613-trifluoromethoxybenzene boronic acidCS-W0153573-(trifluoromethyloxy)phenylboronic acid(3-(trifluoro methoxy)phenyl)boronic acidZ1037570248BCP21459

Datenbank-Bezeichner

CAS: 179113-90-7
PubChem CID: 2734385
DTXSID: DTXSID40370274
EC Number: 642-464-2
Nikkaji: J1.490.426C

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 49,7 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 2
Schwere Atome: 14
Formalladung: 0
Komplexität: 186

Physikochemische Eigenschaften

Schmelzpunkt: 84 · 84-89 °C (lit.)
Siedepunkt: 266.6 · 266.6±50.0 °C(Predicted)
Dichte: 1.41 · 1.41±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
pka: 7.39 · 7.39±0.10(Predicted)
Aggregatzustand: Powder and Chunks
Farbe: Almost white to slightly beige
BRN: 7531456 · 7531456
InChI: 1S/C7H6BF3O3/c9-7(10,11)14-6-3-1-2-5(4-6)8(12)13/h1-4,12-13H
InChIKey: UWDFWVLAHRQSKK-UHFFFAOYSA-N
SMILES: OB(O)c1cccc(OC(F)(F)F)c1
CAS Datenbank: 179113 · 179113-90-7(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 9 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.