6-Bromopyridine-3-carbonitrile

HCID 5005718

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Grundinformationen

CAS: 139585-70-9
Standard-SMILES: N#Cc1ccc(Br)nc1
InChIKey: XHYGUDGTUJPSNX-UHFFFAOYSA-N
Summenformel: C6H3BrN2
Durchschnittliche Molmasse: 183,01 g/mol
Monoisotopische Masse: 181,9479602

Namen und Bezeichner

Bevorzugter Name: 6-Bromopyridine-3-carbonitrile
IUPAC: 6-bromopyridine-3-carbonitrile
Englischer Name: 2-Bromo-5-cyanopyridine
Summenformel: C6H3BrN2
Molmasse: 183.01

Namen und Synonyme

6-bromopyridine-3-carbonitrileRefChem:541285676-398-02-Bromo-5-cyanopyridine139585-70-96-bromonicotinonitrile3-Pyridinecarbonitrile, 6-bromo-5-cyano-2-bromopyridineMFCD002341412-bromo-5-pyridinecarbonitrile6-bromo-3-pyridinecarbonitrile6-bromo-nicotinonitrile

Weitere Namen anzeigen

2-Br-5-CN-pyridine6-BroMonicotinitrile6-Bromo-3-cynopyridine2-BROMO-5-CYNOPYRIDINE6-Bromonicotinonitrile 95%2-Bromo-5-cyanopyridine 97%2-Bromo-5-cyanopyridine >

DTXSID30407447RB1003AKOS005254958HY-W004337PS-5479SY003387B4039FT-0643311

Datenbank-Bezeichner

CAS: 139585-70-9
PubChem CID: 5005718
DTXSID: DTXSID30407447
EC Number: 676-398-0
Nikkaji: J1.555.223I

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: 136 · 136-140
Siedepunkt: 261.6 · 261.6±20.0 °C(Predicted)
Dichte: 1.72 · 1.72±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
pka: -2.66 · -2.66±0.10(Predicted)
Aggregatzustand: Solid
Farbe: White to Yellow to Orange
InChI: 1S/C6H3BrN2/c7-6-2-1-5(3-8)4-9-6/h1-2,4H
InChIKey: XHYGUDGTUJPSNX-UHFFFAOYSA-N
SMILES: Brc1ccc(cn1)C#N
CAS Datenbank: 139585 · 139585-70-9(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (88%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 25 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 (88%)

Sicherheitsdaten

wgk: 3
ridadr: 3439
hs_code: 29333990
risk_code: 36/37/38-41-37/38-22
hazard_code: Xi,Xn
hazard_note: Irritant/Keep Cold
safety_code: 26-36/37/39-39-24/25
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