5-Bromopyridine-2-carbonitrile

HCID 817154CAS 97483-77-7

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Grundinformationen

Standard-SMILES: N#Cc1ccc(Br)cn1
InChIKey: DMSHUVBQFSNBBL-UHFFFAOYSA-N
Summenformel: C6H3BrN2
Durchschnittliche Molmasse: 183,01 g/mol
Monoisotopische Masse: 181,9479602

Namen und Bezeichner

Bevorzugter Name: 5-Bromopyridine-2-carbonitrile
IUPAC: 5-bromopyridine-2-carbonitrile
Englischer Name: 5-Bromo-2-pyridinecarbonitrile
Summenformel: C6H3BrN2
Molmasse: 183.01

Namen und Synonyme

5-bromopyridine-2-carbonitrileRefChem:534093628-634-997483-77-75-Bromo-2-Cyanopyridine5-bromopicolinonitrile5-Bromo-2-pyridinecarbonitrile2-cyano-5-bromopyridine3-bromo-6-pyridinecarbonitrileMFCD00234144Tedizolid Impurity 235-bromo-pyridine-2-carbonitrile

Weitere Namen anzeigen

2-PYRIDITorezolid-12IFLAB-BB F1926-0030Tedizolid Impurity 40Tedizolid Impurity 65Tedizolid impurity5872-CYANO-5-BROMOPYRIDIN

2-pyridinecarbonitrile, 5-bromo-Torezolid Impurity 13;5-Bromo-2-cyanopyridineTedizolid impurityTedizolid Intermediates5-bromo 2-cyanopyridine6-cyano-3-bromopyridine5-bromo-2-cyano-pyridine3-Bromo-6-cyano-pyridine

Datenbank-Bezeichner

CAS: 97483-77-7
PubChem CID: 817154
DTXSID: DTXSID50355754
EC Number: 628-634-9
Nikkaji: J1.944.665D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,6
Polarare Oberfläche (TPSA): 36,7 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 9
Formalladung: 0
Komplexität: 137

Physikochemische Eigenschaften

Schmelzpunkt: 128 · 128-132 °C (lit.)
Siedepunkt: 100 · 100-110 °C/3 mmHg (lit.)
Dichte: 1.72 · 1.72±0.1 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: Soluble in dichloromethane, ether, ethyl acetate and methanol
pka: -2.68 · -2.68±0.10(Predicted)
Aggregatzustand: powder to crystal
Farbe: White to Light yellow to Light orange
BRN: 5498624 · 5498624
InChI: InChI=1S/C6H3BrN2/c7-5-1-2-6(3-8)9-4-5/h1-2,4H
InChIKey: DMSHUVBQFSNBBL-UHFFFAOYSA-N
SMILES: C1(C#N)=NC=C(Br)C=C1
CAS Datenbank: 97483 · 97483-77-7(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (89.8%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P305+P354+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 49 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 3 (89.8%)

Sicherheitsdaten

wgk: 3
ridadr: UN 2811 6.1/PG 3
hs_code: 29339900
risk_code: 22-37/38-41-36/37/38-20/21/22-43
hazard_code: Xn,T,Xi
hazard_note: Harmful
safety_code: 26-36/37/39-36/37-9
hazard_class: 6.1
packing_group: III
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 3 OralEye Dam. 1Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden5-Bromo-2-pyridinecarbonitrile can be used in the synthesis of aza-terphenyl diamidine analogs, which exhibits potent antiprotozoal activity. It can also be used in the synthesis of pyridine-diketopyrrolopyrrole(PyDPP), a building block for preparing low band-gap copolymers for use as electron donor in polymer solar cells.