3,4-Difluorobenzeneboronic acid
Grundinformationen
- CAS
168267-41-2- 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 Ų
- 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
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
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
- 2931900090
- 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
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.
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