(2-Nitrophenyl)boronic acid

HCID 2773548CAS 5570-19-4

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Grundinformationen

Standard-SMILES: O=[N+]([O-])c1ccccc1B(O)O
InChIKey: SFUIGUOONHIVLG-UHFFFAOYSA-N
Summenformel: C6H6BNO4
Durchschnittliche Molmasse: 166,93 g/mol
Monoisotopische Masse: 167,03898807

Namen und Bezeichner

Bevorzugter Name: (2-Nitrophenyl)boronic acid
IUPAC: (2-nitrophenyl)boronic acid
Englischer Name: 2-Nitrophenylboronic acid
Summenformel: C6H6BNO4
Molmasse: 166.93

Namen und Synonyme

2-Nitrophenylboronic acid(2-nitrophenyl)boronic AcidRefChem:396171611-304-35570-19-42-Nitrobenzeneboronic AcidMFCD001613582-nitrophenyl-boronic acidSCHEMBL14727517O-NITROBENZENEBORONIC ACIDBoronic acid, B-(2-nitrophenyl)-HY-W002465

Weitere Namen anzeigen

2-nitroborateRARECHEM AH PB 01422-Borononitrobenzene2-NitrophenylboronicElectronic materials2-NitrophenylboronicaciO-NITROPHENYLBORONIC ACID

EN300-120491Boronic acid, (nitrophenyl)-2-Nitrophenylboronicacid2-nitrophenyl boronic acid2-nitrophenyl boronicnitrophenylboronic acidOL10072nitrobenzeneboronic acid

Datenbank-Bezeichner

CAS: 5570-19-4
PubChem CID: 2773548
DTXSID: DTXSID20901106
ChEMBL: CHEMBL313388
EC Number: 611-304-3
Nikkaji: J1.113.654K

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: 169

Physikochemische Eigenschaften

Schmelzpunkt: 155 · 155-160°C
Siedepunkt: 374.8 · 374.8±44.0 °C(Predicted)
Dichte: 1.4 · 1.40±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: soluble in Methanol,Ether,Ethanol
pka: 7.83 · 7.83±0.53(Predicted)
Aggregatzustand: Crystalline Powder
Farbe: White to off-white
BRN: 3032097 · 3032097
InChI: InChI=1S/C6H6BNO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4,9-10H
InChIKey: SFUIGUOONHIVLG-UHFFFAOYSA-N
SMILES: B(C1=CC=CC=C1[N+]([O-])=O)(O)O
CAS Datenbank: 5570 · 5570-19-4(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (89.6%): 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 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (89.6%)

Sicherheitsdaten

wgk: 3
hs_code: 29319090
risk_code: 22-36/37/38
hazard_code: Xn
hazard_note: Harmful
safety_code: 26
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenBoronic acid catalyst used for: Mild and selective dipolar cycloadditions of unsaturated carboxylic acids with azidesTransposition of allylic alcohols and Meyer-Schuster rearrangementsReactant involved in: Suzuki-Miyaura cross-coupling reactions with aryl halides or nitroarenediazonium tetrafluoroboratesCopper-catalyzed halogenationOxidative arylation of aminopyrazolyl disulfides