(4-Cyano-3-fluorophenyl)boronic acid

HCID 2783130

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Grundinformationen

CAS: 843663-18-3
Standard-SMILES: N#Cc1ccc(B(O)O)cc1F
InChIKey: DECWLXUOZUMPBF-UHFFFAOYSA-N
Summenformel: C7H5BFNO2
Durchschnittliche Molmasse: 164,93 g/mol
Monoisotopische Masse: 165,03973702

Namen und Bezeichner

Bevorzugter Name: (4-Cyano-3-fluorophenyl)boronic acid
IUPAC: (4-cyano-3-fluorophenyl)boronic acid
Englischer Name: 4-CYANO-3-FLUOROPHENYLBORONIC ACID
Summenformel: C7H5BFNO2
Molmasse: 164.93

Namen und Synonyme

(4-cyano-3-fluorophenyl)boronic acidRefChem:402716675-386-24-Cyano-3-fluorophenylboronic acid843663-18-34-cyano-3-fluorobenzeneboronic acidMFCD034115494-Cyano-3-FluorophenylboronicAcid4-cyano-3-fluoro-phenylboronic acid4-cyano-3-fluoro-phenyl-boronic acidSY0221103-FLUORO-4-CYANOPHENYLBORONIC ACID

Weitere Namen anzeigen

4-Cyano-3-fLCAS:843663-18-34-CYANO-3-FLUOROPHEN4-CYANO-3-FLUOROPHENYLBORONICBoronic acid, B-(4-cyano-3-fluorophenyl)-oronicacid, (4-cyano-3-fluorophenyl)- (9CI)

C24564-Borono-2-fluorobenzonitrile(4-cyano-3-fluoro-phenyl)boronic AcidBoronic acid, (4-cyano-3-fluorophenyl)-SCHEMBL211234SCHEMBL29825814DTXSID903824483-fluoro-4-cyanophenyl boronic a

Datenbank-Bezeichner

CAS: 843663-18-3
PubChem CID: 2783130
DTXSID: DTXSID90382448
EC Number: 675-386-2
Nikkaji: J2.277.283J

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 64,3 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 12
Formalladung: 0
Komplexität: 203

Physikochemische Eigenschaften

Schmelzpunkt: 362 · 362-366
Siedepunkt: 354.4 · 354.4±52.0 °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: powder to crystal
pka: 6.3 · 6.30±0.10(Predicted)
Farbe: White to Almost white
InChI: InChI=1S/C7H5BFNO2/c9-7-3-6(8(11)12)2-1-5(7)4-10/h1-3,11-12H
InChIKey: DECWLXUOZUMPBF-UHFFFAOYSA-N
SMILES: B(C1=CC=C(C#N)C(F)=C1)(O)O
CAS Datenbank: 843663 · 843663-18-3(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): 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 11 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

wgk: WGK 3
ridadr: 3439
hs_code: 29319090
risk_code: 20/21/22-36/37/38-22
hazard_code: Xn
hazard_note: Harmhul/Keep Cold
safety_code: 26-36/37/39-24/25
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 Oral

Chemie und Industrie

Anwendungen

Verwenden4-Cyano-3-fluorophenylboronic acid serves as a building block for helical polymer nanotubes through dative B−N self-assembly with chiral piperazine or 2-methylpiperazine[2].