4-Nitrophenylboronic acid

HCID 2773552CAS 24067-17-2

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Grundinformationen

Standard-SMILES: O=[N+]([O-])c1ccc(B(O)O)cc1
InChIKey: NSFJAFZHYOAMHL-UHFFFAOYSA-N
Summenformel: C6H6BNO4
Durchschnittliche Molmasse: 166,93 g/mol
Monoisotopische Masse: 167,03898807

Namen und Bezeichner

Bevorzugter Name: 4-Nitrophenylboronic acid
IUPAC: (4-nitrophenyl)boronic acid
Englischer Name: 4-Nitrophenylboronic acid
Summenformel: C6H6BNO4
Molmasse: 166.93

Namen und Synonyme

4-Nitrophenylboronic acid24067-17-2DTXSID50378549RefChem:526011DTXCID50329576627-647-7(4-nitrophenyl)boronic Acid4-Nitrobenzeneboronic acidp-nitrophenylboronic acidMFCD001613604-Nitrophenyl boronic acidBoronic acid, (4-nitrophenyl)-

Weitere Namen anzeigen

RARECHEM AH PB 01414-Borononitrobenzene4-nitrophenylboric acid(4-Nitrophenyl)boronicacip-nitro-benzeneboronic acidB-(4-nitrophenyl)boronic acid4-Nitrophenylboronic acid ,97%

(4-nitrophenyl)boranediolp-nitrophenyl boronic acid4-Nitro phenyl boronic acid4-nitrobenzenboronic acid4-nitro-phenylboronic acid(4-nitrophenyl)boronicAcidpara-nitrophenylboronic acidSCHEMBL5993

Datenbank-Bezeichner

CAS: 24067-17-2
PubChem CID: 2773552
DTXSID: DTXSID50378549
ChEMBL: CHEMBL91108
EC Number: 627-647-7
Nikkaji: J639.570H

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 86,3 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 12
Formalladung: 0
Komplexität: 161

Physikochemische Eigenschaften

Schmelzpunkt: 285 · 285-290°C (dec.)
Siedepunkt: 373.7 · 373.7±44.0 °C(Predicted)
Dichte: 1.4 · 1.40±0.1 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: 15 mg/ml; · DMF: 15 mg/ml; DMSO: 15 mg/ml; Ethanol: 15 mg/ml; Ethanol:PBS (pH 7.2) (1:5): 0.16 mg/ml
pka: 7.04 · 7.04±0.10(Predicted)
Aggregatzustand: Crystalline Powder
Farbe: White to yellow
Wasserlöslichkeit: Slightly soluble in water.
InChI: InChI=1S/C6H6BNO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4,9-10H
InChIKey: NSFJAFZHYOAMHL-UHFFFAOYSA-N
SMILES: B(C1=CC=C([N+]([O-])=O)C=C1)(O)O
CAS Datenbank: 24067 · 24067-17-2(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (87.5%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 48 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 (87.5%)

Sicherheitsdaten

wgk: 3
hs_code: 29319090
risk_code: 22
hazard_code: Xn
hazard_note: Harmful
safety_code: 26-36/37/39-24/25
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 Oral

Chemie und Industrie

Anwendungen · 2 Einträge

Beschreibung4-Nitrobenzeneboronic acid is an arylboronic acid building block that has been used in the synthesis of phenols.

Verwenden4-Nitrophenylboronic Acid is a useful synthetic intermediate. It is a reagent used for ligand-free palladium-catalyzed Suzuki-Miyaura cross-couplings, Ruthenium catalyzed direct arylation of benzylic sp3 carbons of acyclic amines and Diels-Alder or C-H activation reactions.