3-Bromopyridine-2-carbonitrile

HCID 817694CAS 55758-02-6

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Grundinformationen

Standard-SMILES: N#Cc1ncccc1Br
InChIKey: HCOPIUVJCIZALB-UHFFFAOYSA-N
Summenformel: C6H3BrN2
Durchschnittliche Molmasse: 183,01 g/mol
Monoisotopische Masse: 181,9479602

Namen und Bezeichner

Bevorzugter Name: 3-Bromopyridine-2-carbonitrile
IUPAC: 3-bromopyridine-2-carbonitrile
Englischer Name: 3-Bromo-2-cyanopyridine
Summenformel: C6H3BrN2
Molmasse: 183.01

Namen und Synonyme

3-bromopyridine-2-carbonitrileRefChem:499399624-977-33-Bromo-2-cyanopyridine55758-02-63-bromopicolinonitrile2-cyano-3-bromopyridine3-bromo-2-pyridinecarbonitrileMFCD026832883-Bromo-pyridine-2-carbonitrile2-Pyridinecarbonitrile, 3-bromo-bromopicolinonitrile

Weitere Namen anzeigen

Zinc00331841Nicotinic Acid Impurity 493-Bromo-2-cyanopyridine >3-Bromo-2-cyanopyridine 97+%3-Bromo-2-cyanopyridine, 98%,

3-bromopicolino-nitrileBromo-2-cyano-pyridine3-bromo-2-cyano-pyridine3-Bromo-pyridin-2-nitrileSCHEMBL391339orb2940194SCHEMBL7175463SCHEMBL29460191

Datenbank-Bezeichner

CAS: 55758-02-6
PubChem CID: 817694
DTXSID: DTXSID70355837
EC Number: 624-977-3
Nikkaji: J734.422H

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: 93 · 93-98 °C
Siedepunkt: 120 °C/4mm · 120°C/4mm
Dichte: 1.72 · 1.72±0.1 g/cm3(Predicted)
Flammpunkt: 120 °C/4mm · 120°C/4mm
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: soluble in Dichloromethane, Ether, Ethyl Acetate, Methanol
Aggregatzustand: Powder or Crystalline Powder
pka: -2.68 · -2.68±0.10(Predicted)
Farbe: White to pale brown
InChI: InChI=1S/C6H3BrN2/c7-5-2-1-3-9-6(5)4-8/h1-3H
InChIKey: HCOPIUVJCIZALB-UHFFFAOYSA-N
SMILES: C1(C#N)=NC=CC=C1Br
CAS Datenbank: 55758 · 55758-02-6(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (89.6%): 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 48 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 (89.6%)

Sicherheitsdaten

wgk: 3
ridadr: UN3439
hs_code: 29333990
risk_code: 22-37/38-41
hazard_code: Xi,Xn
hazard_note: Irritant
safety_code: 26-39
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