4-Bromo-2-cyanopyridine

HCID 693283CAS 62150-45-2

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Grundinformationen

Standard-SMILES: N#Cc1cc(Br)ccn1
InChIKey: CZXDCTUSFIKLIJ-UHFFFAOYSA-N
Summenformel: C6H3BrN2
Durchschnittliche Molmasse: 183,01 g/mol
Monoisotopische Masse: 181,94796

Namen und Bezeichner

Bevorzugter Name: 4-Bromo-2-cyanopyridine
IUPAC: 4-bromopyridine-2-carbonitrile
Englischer Name: 4-Bromo-pyridine-2-carbonitrile
Summenformel: C6H3BrN2
Molmasse: 183.01

Namen und Synonyme

4-Bromo-2-cyanopyridine4-BROMO-2-PYRIDINECARBONITRILERefChem:519631688-035-34-bromopyridine-2-carbonitrile62150-45-24-bromopicolinonitrile4-BROMO-PYRIDINE-2-CARBONITRILEMFCD040658052-Pyridinecarbonitrile, 4-bromo-SCHEMBL504885DTXSID40351205

Weitere Namen anzeigen

AURORA 23233OTAVA-BB BB71109524952-Cyano-4-bromopyridine4-Bromo-2-cyanopyridine,97%4-Bromopyridine-2-carbonitrile 98%

AC-9582PS-3946EN300-102445BCP27215AM200613824-Bromo-2-cyano-pyridineCHEMBL4563874SCHEMBL29850381

Datenbank-Bezeichner

CAS: 62150-45-2
PubChem CID: 693283
DTXSID: DTXSID40351205
ChEMBL: CHEMBL4563874
EC Number: 688-035-3

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: 82 · 82-84°C
Siedepunkt: 265.3 · 265.3±20.0 °C(Predicted)
Dichte: 1.72 · 1.72±0.1 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Löslichkeit: Chloroform (Slightly), Ethyl Acetate (Slightly)
Aggregatzustand: Solid
pka: -2.73 · -2.73±0.10(Predicted)
Farbe: Off-White to Light Beige
InChI: InChI=1S/C6H3BrN2/c7-5-1-2-9-6(3-5)4-8/h1-3H
InChIKey: CZXDCTUSFIKLIJ-UHFFFAOYSA-N
SMILES: C1(C#N)=NC=CC(Br)=C1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H301 (22.2%): Toxic if swallowed [Danger Acute toxicity, oral]；H302 (77.8%): Harmful if swallowed [Warning Acute toxicity, oral]；H311 (11.1%): Toxic in contact with skin [Danger Acute toxicity, dermal]；H312 (66.7%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (77.8%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (77.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H331 (11.1%): Toxic if inhaled [Danger Acute toxicity, inhalation]；H332 (66.7%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (77.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+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 9 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 3 (22.2%)；Acute Tox. 4 (77.8%)；Acute Tox. 3 (11.1%)；Acute Tox. 4 (66.7%)；Skin Irrit. 2 (77.8%)；Eye Irrit. 2A (77.8%)；Acute Tox. 3 (11.1%)；Acute Tox. 4 (66.7%)；STOT SE 3 (77.8%)