3-Nitrophenylboronic Acid

HCID 1677CAS 13331-27-6

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: O=[N+]([O-])c1cccc(B(O)O)c1
InChIKey: ZNRGSYUVFVNSAW-UHFFFAOYSA-N
Summenformel: C6H6BNO4
Durchschnittliche Molmasse: 166,93 g/mol
Monoisotopische Masse: 167,03898807

Namen und Bezeichner

Bevorzugter Name: 3-Nitrophenylboronic Acid
IUPAC: (3-nitrophenyl)boronic acid
Englischer Name: 3-Nitrophenylboronic acid
Summenformel: C6H6BNO4
Molmasse: 166.93

Namen und Synonyme

3-nitrophenylboronic acid13331-27-6(3-nitrophenyl)boronic acid3-Nitrobenzeneboronic acidBoronic acid, (3-nitrophenyl)-m-Nitrobenzeneboronic acidBoronic acid, B-(3-nitrophenyl)-JLC765W4PNNSC-59739NSC-401539Meta-nitrobenzeneboronic acidDTXSID2065416

Weitere Namen anzeigen

NSC 59739NSC 401539AKOS BRN-0128WLN: WNR CBQQRARECHEM AH PB 01403-Nitrophenylboronic3-Borononitrobenzene3-NITROPHENYLBORIC ACIDm-nitrobenzeneboronicacid

RefChem:504482DTXCID0034144603-734-5m-Nitrophenylboronic acidBenzeneboronic acid, m-nitro-3-Nitrophenyl boronic acidMFCD00007193CHEMBL20945

Datenbank-Bezeichner

CAS: 13331-27-6
PubChem CID: 1677
DTXSID: DTXSID2065416
ChEMBL: CHEMBL20945
UNII: JLC765W4PN
EC Number: 603-734-5
Nikkaji: J54.865K

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

Experimentelle und physikochemische Eigenschaften

DrugsPharmaceuticals -> Listed in ZINC15

Physikochemische Eigenschaften

Schmelzpunkt: 284 · 284-285 °C (dec.) (lit.)
Siedepunkt: 363.3 · 363.3±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 Ethanol,Methanol,Ether
Aggregatzustand: Powder
pka: 6.93 · 6.93±0.10(Predicted)
Farbe: Light yellow to pale brown
Wasserlöslichkeit: soluble in hot water
BRN: 2938638 · 2938638
InChI: InChI=1S/C6H6BNO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,9-10H
InChIKey: ZNRGSYUVFVNSAW-UHFFFAOYSA-N
SMILES: B(C1=CC=CC([N+]([O-])=O)=C1)(O)O
CAS Datenbank: 13331 · 13331-27-6(CAS DataBase Reference)
EPA chemische Informationen: Boronic acid, (3-nitrophenyl)- (13331-27-6)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationBoronic acid, (3-nitrophenyl)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29310095
RTECS-Nr.: CY8980000
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Harmful
safety_code: 26-37/39-36
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationBoronic acid, B-(3-nitrophenyl)-: INACTIVE

Anwendungen

Verwenden3-Nitrophenylboronic Acid is a general reagent the preparation of carbon coated copper nanoparticles and nanowires for usage in Suzuki cross coupling reactions. Also it has been used in the synthesis of oxygenated cabazoles.