5-Bromonicotinonitrile

HCID 736793CAS 35590-37-5

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Grundinformationen

Standard-SMILES: N#Cc1cncc(Br)c1
InChIKey: FTFFHWWIPOQCBC-UHFFFAOYSA-N
Summenformel: C6H3BrN2
Durchschnittliche Molmasse: 183,01 g/mol
Monoisotopische Masse: 181,9479602

Namen und Bezeichner

Bevorzugter Name: 5-Bromonicotinonitrile
IUPAC: 5-bromopyridine-3-carbonitrile
Englischer Name: 5-Bromonicotinonitrile
Summenformel: C6H3BrN2
Molmasse: 183.01

Namen und Synonyme

5-bromonicotinonitrile35590-37-5DTXSID80353102RefChem:302057DTXCID90304165625-836-93-Bromo-5-cyanopyridine5-bromopyridine-3-carbonitrile5-Bromo-3-cyanopyridine3-cyano-5-bromopyridineMFCD001743635-bromo-nicotinonitrile

Weitere Namen anzeigen

6-Amino-4-Chloro-3-Cyanopyridine5-BromocyanineBUTTPARK 29\04-94AKOS BBS-00003122IFLAB-BB F2124-00635-Bromonicotinitrile

5-BROMO-3-PYRIDINECARBONITRILESCHEMBL2489265-Bromo-3-cyanopyridine, 97%AKOS000268637CS-W002478AC-3513FS-1107BP-12631

Datenbank-Bezeichner

CAS: 35590-37-5
PubChem CID: 736793
DTXSID: DTXSID80353102
ChEMBL: CHEMBL4516373
EC Number: 625-836-9
Nikkaji: J992.541D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,3
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: 103 · 103-107 °C(lit.)
Siedepunkt: 228.8 · 228.8±20.0 °C(Predicted)
Dichte: 1.72 · 1.72±0.1 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: Chloroform (Heated), Ethyl Acetate (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
pka: -0.57 · -0.57±0.20(Predicted)
Farbe: Pale Yellow to Yellow
InChI: InChI=1S/C6H3BrN2/c7-6-1-5(2-8)3-9-4-6/h1,3-4H
InChIKey: FTFFHWWIPOQCBC-UHFFFAOYSA-N
SMILES: C1=NC=C(Br)C=C1C#N
CAS Datenbank: 35590 · 35590-37-5(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (14%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+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 50 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. 4 (14%)

Sicherheitsdaten

wgk: 3
ridadr: 3276
hs_code: 29333990
risk_code: 36/37/38-20/21/22
hazard_code: Xi,Xn
hazard_note: Irritant
safety_code: 26-36-36/37/39
hazard_class: 6.1
packing_group: III
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden5-Bromonicotinonitrile serves as a reagent in the synthesis of 5-[(1R,5S)-3,6-Diazabicyclo[3.2.0]heptan-6-yl]nicotinonitrile (A-366833, a novel nicotinic acetylcholine receptor (nAChR) ligand), reacting with (1S,5S)-benzyl 3,6-diazabicyclo[3.2.0]heptane-3-carboxylate[2].