5-Bromo-2-nitropyridine

HCID 817620CAS 39856-50-3

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Grundinformationen

Standard-SMILES: O=[N+]([O-])c1ccc(Br)cn1
InChIKey: ATXXLNCPVSUCNK-UHFFFAOYSA-N
Summenformel: C5H3BrN2O2
Durchschnittliche Molmasse: 202,99 g/mol
Monoisotopische Masse: 201,93778944

Überblick

used as a reagent; structure in first source

Namen und Bezeichner

Bevorzugter Name: 5-Bromo-2-nitropyridine
IUPAC: 5-bromo-2-nitropyridine
Englischer Name: 5-Bromo-2-nitropyridine
Summenformel: C5H3BrN2O2
Molmasse: 202.99

Namen und Synonyme

5-Bromo-2-nitropyridine39856-50-3DTXSID20355827MA6LUF3NL7RefChem:102151DTXCID90306886609-748-82-Nitro-5-bromopyridinePYRIDINE, 5-BROMO-2-NITRO-2-Nitro-5-bromo pyridineMFCD001604113-bromo-6-nitro pyridine

Weitere Namen anzeigen

AKOS BBS-000013305-Bromo-2-nitropyridRisdiplam Impurity 83-BROMO-6-NITROPYRIDINE5-Bromo-2-notropyridine2-Nitro-5-borMopyridinePalbociclib impurity A

5-bromo-2-nitro pyridine5-Bromo-2-nitropyridine, 99%CS-D1019AC-3148HY-59228SY004047Palbociclib Impurity AEN300-80262

Datenbank-Bezeichner

CAS: 39856-50-3
PubChem CID: 817620
DTXSID: DTXSID20355827
UNII: MA6LUF3NL7
EC Number: 609-748-8
Nikkaji: J1.215.692H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,7
Polarare Oberfläche (TPSA): 58,7 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 0
Schwere Atome: 10
Formalladung: 0
Komplexität: 136

Physikochemische Eigenschaften

Schmelzpunkt: 148 · 148-150 °C (lit.)
Siedepunkt: 292.3 · 292.3±20.0 °C(Predicted)
Dichte: 1.833 · 1.833±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
pka: -4.95 · -4.95±0.22(Predicted)
Farbe: White to yellow to beige powder or crystal or chunks
BRN: 120878 · 120878
InChI: InChI=1S/C5H3BrN2O2/c6-4-1-2-5(7-3-4)8(9)10/h1-3H
InChIKey: ATXXLNCPVSUCNK-UHFFFAOYSA-N
SMILES: C1([N+]([O-])=O)=NC=C(Br)C=C1
CAS Datenbank: 39856 · 39856-50-3(CAS DataBase Reference)

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 57 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 03-09-2015 https://echa.europa.eu/registration-dossier/-/registered-dossier/16537

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29339900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/37
hazard_class: IRRITANT
packing_group: III
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Darstellung · 1 Eintrag

synthetische5-Bromo-2-nitropyridine was prepared from the corresponding amine via hydrogen peroxide oxidation in large scale production. N-Bromosuccinimide (NBS) bromination of 2-aminopyridine in acetonitrile at 0-5 °C delivered 5-bromo-2- aminopyridine with good regioselectivity (>20:1). The brominated amino-pyridine was then reacted with the oxidant mixture, yielding 5-Bromo-2-nitropyridine after dilution with water and isopropanol[1].