3-(Trifluoromethyl)phenylboronic acid

HCID 2734388CAS 1423-26-3

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Grundinformationen

Standard-SMILES: OB(O)c1cccc(C(F)(F)F)c1
InChIKey: WOAORAPRPVIATR-UHFFFAOYSA-N
Summenformel: C7H6BF3O2
Durchschnittliche Molmasse: 189,93 g/mol
Monoisotopische Masse: 190,04129449

Namen und Bezeichner

Bevorzugter Name: 3-(Trifluoromethyl)phenylboronic acid
IUPAC: [3-(trifluoromethyl)phenyl]boronic acid
Englischer Name: 3-(Trifluoromethyl)phenylboronic acid
Summenformel: C7H6BF3O2
Molmasse: 189.93

Namen und Synonyme

3-(Trifluoromethyl)phenylboronic acid1423-26-3DTXSID20370277RefChem:505492DTXCID503213133-Trifluoromethylphenylboronic acid[3-(trifluoromethyl)phenyl]boronic Acid(3-(Trifluoromethyl)phenyl)boronic acid3-(Trifluoromethyl)benzeneboronic acidMFCD00151854m-(trifluoromethyl)phenylboronic acid3-trifluoromethylboronic acid

Weitere Namen anzeigen

AKOS BRN-0023RARECHEM AH PB 00963-(Trifluoromethyl)pm-Trufluoromethylboronic Acid3-(TRIFLUOROMETHYL)PHENYLBORIC ACID3-(Trifluoromethyl)phenylboronicaci3-(TRIFLUOROMETHYL)PHENYLBORNIC ACID3-Trifluoromethylphenyk Boronic Acid

Boronic acid, B-[3-(trifluoromethyl)phenyl]-(3-trifluoromethylphenyl)boronic acidCHEMBL336239m-(Trifluoromethyl)benzeneboronic acid3-trifluoro methyl benzene boronic acid(3-trifluoromethyl-phenyl)-boronic acidSY0147823-Boronobenzotrifluoride

Datenbank-Bezeichner

CAS: 1423-26-3
PubChem CID: 2734388
DTXSID: DTXSID20370277
ChEMBL: CHEMBL336239
EC Number: 604-284-2
Nikkaji: J909.874G

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 40,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 1
Schwere Atome: 13
Formalladung: 0
Komplexität: 172

Physikochemische Eigenschaften

Schmelzpunkt: 163 · 163-166 °C (lit.)
Siedepunkt: 268.2 · 268.2±50.0 °C(Predicted)
Dichte: 1.36 · 1.36±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: slightly sol. in Methanol
Aggregatzustand: Powder
pka: 7.55 · 7.55±0.10(Predicted)
Farbe: White to pale yellow
BRN: 6084746 · 6084746
InChI: InChI=1S/C7H6BF3O2/c9-7(10,11)5-2-1-3-6(4-5)8(12)13/h1-4,12-13H
InChIKey: WOAORAPRPVIATR-UHFFFAOYSA-N
SMILES: C1(B(O)O)=CC=CC(C(F)(F)F)=C1
CAS Datenbank: 1423 · 1423-26-3(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (97.4%): 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 39 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.