3,4-Difluorobenzeneboronic acid

HCID 2734337CAS 168267-41-2

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: OB(O)c1ccc(F)c(F)c1
InChIKey: RMGYQBHKEWWTOY-UHFFFAOYSA-N
Summenformel: C6H5BF2O2
Durchschnittliche Molmasse: 157,91 g/mol
Monoisotopische Masse: 158,03506624

Namen und Bezeichner

Bevorzugter Name: 3,4-Difluorobenzeneboronic acid
IUPAC: (3,4-difluorophenyl)boronic acid
Englischer Name: 3,4-Difluorophenylboronic acid
Summenformel: C6H5BF2O2
Molmasse: 157.91

Namen und Synonyme

(3,4-difluorophenyl)boronic acid3,4-Difluorobenzeneboronic acidRefChem:486031605-510-23,4-Difluorophenylboronic acid168267-41-2BORONIC ACID, B-(3,4-DIFLUOROPHENYL)-MFCD008074053,4-difluoro phenylboronic acid3,4-difluorophenyl boronic acid(3,4-Difluorophenyl)BoranediolBORONIC ACID, (3,4-DIFLUOROPHENYL)-

Weitere Namen anzeigen

AKOS BRN-00903,4-difluoroborateRARECHEM AH PB 01693,4-Difluorophenylbo3,4 difluoroboronic acid3,4-Difluorophenylboric acid3,4-DIFLUOROPHENYLBORNIC ACID3.4-Difloromethylboronic acid

FQ7Y3ML2K63,4-Difluorobenylboronic acid3,4-difluorphenylboronic acidSCHEMBL1288933,4-diflurophenyl boronic acidorb2940125(3,4-difluorophenyl)boronicacid3,4-di-fluorophenylboronic acid

Datenbank-Bezeichner

CAS: 168267-41-2
PubChem CID: 2734337
DTXSID: DTXSID30370228
UNII: FQ7Y3ML2K6
EC Number: 605-510-2
Nikkaji: J1.349.725G

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: 134

Physikochemische Eigenschaften

Schmelzpunkt: 305 · 305-310 °C (lit.)
Siedepunkt: 265.4 · 265.4±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
pka: 7.59 · 7.59±0.10(Predicted)
Aggregatzustand: Powder
Farbe: White
BRN: 7369788 · 7369788
InChI: InChI=1S/C6H5BF2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,10-11H
InChIKey: RMGYQBHKEWWTOY-UHFFFAOYSA-N
SMILES: B(C1=CC=C(F)C(F)=C1)(O)O
CAS Datenbank: 168267 · 168267-41-2(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 10% (1 of 10) of reports.

Warning

H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 10 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (20%)

Sicherheitsdaten

wgk: 3
hs_code: 29319090
risk_code: 36/37/38-22
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 37/39-26-36
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden3,4-Difluorophenylboronic Acid is used as a building block in the synthesis of several organic compounds including that of substituted 6-phenylpurine bases and nucleosides via Suzuki-Miyaura cross-coupling reactions which show significant cytostatic activity in CCRF-CEM, HeLa, and L1210 cell lines. It is also used in the preparation of a potent cell penetrant Legumain inhibitor, 10t.