3,5-Bis-trifluoromethylphenylboronic acid

HCID 156265CAS 73852-19-4

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Grundinformationen

Standard-SMILES: OB(O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: BPTABBGLHGBJQR-UHFFFAOYSA-N
Summenformel: C8H5BF6O2
Durchschnittliche Molmasse: 257,93 g/mol
Monoisotopische Masse: 258,02867912

Namen und Bezeichner

Bevorzugter Name: 3,5-Bis-trifluoromethylphenylboronic acid
IUPAC: [3,5-bis(trifluoromethyl)phenyl]boronic acid
Englischer Name: 3,5-Bis(trifluoromethyl)benzeneboronic acid
Summenformel: C8H5BF6O2
Molmasse: 257.93

Namen und Synonyme

73852-19-4(3,5-Bis(trifluoromethyl)phenyl)boronic acid[3,5-bis(trifluoromethyl)phenyl]boronic acidBtfpba3,5-Bis-trifluoromethylphenylboronic acidDTXSID00224421RefChem:91393DTXCID00146912642-864-73,5-Bis(trifluoromethyl)phenylboronic acid3,5-Bis(trifluoromethyl)benzeneboronic AcidMFCD00051850

Weitere Namen anzeigen

AKOS BRN-0072RARECHEM AH PB 00293,5-BIS(TRIFLUOROMETHYL)PHENYLBORONIC3,5-Bis(trifluoroMethyl)benzeneboronic5-Bis(trifluoroMethyl)phenylboronic acid3,5-Bis(trifloroMethyl)phenylboronic acid3,5--TrifluoroMethyl benzene boronic acid

3,5-DI(TRIFLUOROMETHYL)PHENYLBORONIC ACIDBoronic acid, [3,5-bis(trifluoromethyl)phenyl]-3,5-DI(TRIFLUOROMETHYL)BENZENEBORONIC ACIDAB021483,5-di(trifluoromethyl)-phenylboronic acid3,5-bis-trifluoromethyl-phenyl boronic acid3,5-BIS(TRIFLUOROMETHYL)PHENYLBOROIC ACIDBoronic acid, (3,5-bis(trifluoromethyl)phenyl)-

Datenbank-Bezeichner

CAS: 73852-19-4
PubChem CID: 156265
DTXSID: DTXSID00224421
ChEMBL: CHEMBL280087
EC Number: 642-864-7
Nikkaji: J381.360F

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 40,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 8
Frei drehbare Bindungen: 1
Schwere Atome: 17
Formalladung: 0
Komplexität: 242

Physikochemische Eigenschaften

Schmelzpunkt: 217 · 217-220 °C (lit.)
Siedepunkt: 248.1 · 248.1±50.0 °C(Predicted)
Dichte: 1.5 · 1.50±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: soluble in Methanol
Aggregatzustand: Crystals or Powder
pka: 6.57 · 6.57±0.10(Predicted)
Farbe: White to light yellow
BRN: 7379990 · 7379990
InChI: InChI=1S/C8H5BF6O2/c10-7(11,12)4-1-5(8(13,14)15)3-6(2-4)9(16)17/h1-3,16-17H
InChIKey: BPTABBGLHGBJQR-UHFFFAOYSA-N
SMILES: B(C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)(O)O
CAS Datenbank: 73852 · 73852-19-4(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 11 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.