2-Chloro-4,6-dimethyl-3-pyridinecarbonitrile

HCID 223261

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Grundinformationen

CAS: 14237-71-9
Standard-SMILES: Cc1cc(C)c(C#N)c(Cl)n1
InChIKey: RETJKTAVEQPNMH-UHFFFAOYSA-N
Summenformel: C8H7ClN2
Durchschnittliche Molmasse: 166,61 g/mol
Monoisotopische Masse: 166,0297759

Namen und Bezeichner

Bevorzugter Name: 2-Chloro-4,6-dimethyl-3-pyridinecarbonitrile
IUPAC: 2-chloro-4,6-dimethylpyridine-3-carbonitrile
Englischer Name: 2-Chloro-3-cyano-4,6-dimethylpyridine
Summenformel: C8H7ClN2
Molmasse: 166.61

Namen und Synonyme

2-chloro-4,6-dimethyl-3-pyridinecarbonitrileRefChem:468790625-186-614237-71-92-Chloro-4,6-dimethylnicotinonitrile2-Chloro-3-cyano-4,6-dimethylpyridine2-Chloro-4,6-dimethylpyridine-3-carbonitrileMFCD000516762-CHLORO-4,6-DIMETHYL-NICOTINONITRILENSC-107322-chloro-4,6-dimethyl-pyridine-3-carbonitrile3-Pyridinecarbonitrile, 2-chloro-4,6-dimethyl-

Weitere Namen anzeigen

EOS-60842AKOS BC-3128BUTTPARK 59\40-61AKOS BBS-00002510IFLAB-BB F1371-0162Opicapone Impurity 206-diMethylnicotinonitrile2-Chloro-3-cyano-4,6-dimethylpyridine,98%

NSC107328V4PET5LNGMLS000417104SCHEMBL318407CHEMBL1519270SCHEMBL29420807DTXSID50278939HMS1646O06

Datenbank-Bezeichner

CAS: 14237-71-9
PubChem CID: 223261
DTXSID: DTXSID50278939
ChEMBL: CHEMBL1519270
UNII: 8V4PET5LNG
EC Number: 625-186-6
Nikkaji: J266.770C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,3
Polarare Oberfläche (TPSA): 36,7 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 11
Formalladung: 0
Komplexität: 184

Physikochemische Eigenschaften

Schmelzpunkt: 98 · 98-99°C
Siedepunkt: 305.3 · 305.3±37.0 °C(Predicted)
Dichte: 1.22 · 1.22±0.1 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Aggregatzustand: powder to crystal
pka: -0.41 · -0.41±0.10(Predicted)
Farbe: White to Almost white
BRN: 131348 · 131348
InChI: InChI=1S/C8H7ClN2/c1-5-3-6(2)11-8(9)7(5)4-10/h3H,1-2H3
InChIKey: RETJKTAVEQPNMH-UHFFFAOYSA-N
SMILES: C1(Cl)=NC(C)=CC(C)=C1C#N
CAS Datenbank: 14237 · 14237-71-9(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (87%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, 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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 3 (87%)

Sicherheitsdaten

wgk: 3
ridadr: 3276
hs_code: 29333990
risk_code: 36/37/38-41-37/38-25
hazard_code: Xi,T
hazard_note: Irritant
safety_code: 26-36/37/39-45
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