2-Chlornicotinonitril

2-Chloronicotinonitrile

HCID 81079CAS 6602-54-6

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Grundinformationen

Standard-SMILES: N#Cc1cccnc1Cl
InChIKey: JAUPUQRPBNDMDT-UHFFFAOYSA-N
Summenformel: C6H3ClN2
Durchschnittliche Molmasse: 138,55 g/mol
Monoisotopische Masse: 137,99847578

Namen und Bezeichner

Bevorzugter Name: 2-Chloronicotinonitrile
IUPAC: 2-chloropyridine-3-carbonitrile
Lokaler Name: 2-Chlornicotinonitril
Englischer Name: 2-Chloro-3-cyanopyridine
Summenformel: C6H3ClN2
Molmasse: 138.55

Namen und Synonyme

2-Chloro-3-cyanopyridine2-Chloronicotinonitrile6602-54-62-Chloropyridine-3-carbonitrile2-Chloro-3-pyridinecarbonitrile3-Pyridinecarbonitrile, 2-chloro-2GQP44MUH22-ChloronicotinoitrileEINECS 229-550-1NSC-73287JAUPUQRPBNDMDT-UHFFFAOYSA-DTXSID00216240

Weitere Namen anzeigen

2-Chloro-3-cyanopyri2-CHLORONICOTINITRILE3-cyano-2-chloropyridineAKOS 93614RARECHEM AH CK 00662-Chloronictinonitril2-Chloronicotinotrile

NSC 73287RefChem:86515DTXCID00138731229-550-1InChI=1/C6H3ClN2/c7-6-5(4-8)2-1-3-9-6/h1-3HJAUPUQRPBNDMDT-UHFFFAOYSA-NMFCD000146282-chloro-nicotinonitrile

Datenbank-Bezeichner

CAS: 6602-54-6
PubChem CID: 81079
DTXSID: DTXSID00216240
ChEMBL: CHEMBL1969978
UNII: 2GQP44MUH2
EC Number: 229-550-1
Nikkaji: J68.164D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,5
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: 104 · 104-107 °C(lit.)
Siedepunkt: 112 °C · 112°C 1mm
Dichte: 1.3185 · 1.3185 (rough estimate)
Brechungsindex: 1.4877 · 1.4877 (estimate)
Flammpunkt: 112 °C/1mm · 112°C/1mm
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Aggregatzustand: Crystalline Powder or Flakes
pka: -2.17 · -2.17±0.10(Predicted)
Farbe: White to off-white
BRN: 115772 · 115772
InChI: InChI=1S/C6H3ClN2/c7-6-5(4-8)2-1-3-9-6/h1-3H
InChIKey: JAUPUQRPBNDMDT-UHFFFAOYSA-N
SMILES: C1(Cl)=NC=CC=C1C#N
CAS Datenbank: 6602 · 6602-54-6(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (98%): 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 51 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information3-Pyridinecarbonitrile, 2-chloro-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (98%)

Sicherheitsdaten

wgk: 3
ridadr: UN 3439 6.1/PG 3
hs_code: 29333990
risk_code: 20/21/22-36/37/38
hazard_code: Xn,T,Xi
hazard_note: Toxic/Irritant
safety_code: 26-36-36/37/39
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. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3