2,6-Difluorophenylboronic acid

HCID 2734336CAS 162101-25-9

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Grundinformationen

Standard-SMILES: OB(O)c1c(F)cccc1F
InChIKey: DBZAICSEFBVFHL-UHFFFAOYSA-N
Summenformel: C6H5BF2O2
Durchschnittliche Molmasse: 157,91 g/mol
Monoisotopische Masse: 158,03506624

Namen und Bezeichner

Bevorzugter Name: 2,6-Difluorophenylboronic acid
IUPAC: (2,6-difluorophenyl)boronic acid
Englischer Name: 2,6-Difluorophenylboronic acid
Summenformel: C6H5BF2O2
Molmasse: 157.91

Namen und Synonyme

2,6-Difluorophenylboronic acid162101-25-9diorthofluorophenylboronic acidDTXSID70370227RefChem:83239DTXCID60321263627-874-12,6-Difluorobenzeneboronic Acid(2,6-difluorophenyl)boronic AcidMFCD00792436BORONIC ACID, B-(2,6-DIFLUOROPHENYL)-(2,6-Difluorophenyl)Boranediol

Weitere Namen anzeigen

2,6-DIMETHOXYBENZENEBORONIC ACID2,6-DifluorophenylboronicAKOS BRN-0146AKOS BRN-0261CAS:162101-25-9CHEMBRDG-BB 3200972RARECHEM AH PB 0108TIMTEC-BB SBB003736RARECHEM AH PB 01642,6-Difluorophenylbo

BORONIC ACID, (2,6-DIFLUOROPHENYL)-AL4DP6E9LF2,6-Difluorophenylboronicacid2,6-Difluorobenylboronic acidSCHEMBL1469882,6 difluorophenylboronic acidorb29400052,6 difluorophenyl boronic acid

Datenbank-Bezeichner

CAS: 162101-25-9
PubChem CID: 2734336
DTXSID: DTXSID70370227
UNII: AL4DP6E9LF
EC Number: 627-874-1
Nikkaji: J1.349.726E

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 40,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 124

Physikochemische Eigenschaften

Schmelzpunkt: 147 · 147-149 °C (lit.)
Siedepunkt: 260.1 · 260.1±50.0 °C(Predicted)
Dichte: 1.35 · 1.35±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: Soluble in methanol.
Aggregatzustand: solid
pka: 8.12 · 8.12±0.58(Predicted)
Farbe: White to Almost white
BRN: 8545931 · 8545931
InChI: InChI=1S/C6H5BF2O2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,10-11H
InChIKey: DBZAICSEFBVFHL-UHFFFAOYSA-N
SMILES: B(C1=C(F)C=CC=C1F)(O)O
CAS Datenbank: 162101 · 162101-25-9(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 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29163990
risk_code: 36/37/38-22
hazard_code: Xi,Xn
safety_code: 26-36-37/39
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden2,6-Difluorophenylboronic acid can be used:As a substrate in the model reaction of Suzuki–Miyaura coupling with4-chloro-3-methylanisole.To prepare 4-bromo-2,3′,5′,6-tetrafluorobiphenyl, a key intermediate for the synthesis of 2,6-difluorinated oligophenyls applicable in organic semiconductors.To prepare ethyl 4-(2,6-difluorophenyl)nicotinate, a key intermediate for the synthesis of 4-phenyl pyridine based potent TGR5 agonists.