3-Methylpyridin-2-carbonitril

3-Methylpyridine-2-carbonitrile

HCID 819928CAS 20970-75-6

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Grundinformationen

Standard-SMILES: Cc1cccnc1C#N
InChIKey: WBXZCDIZXWDPBL-UHFFFAOYSA-N
Summenformel: C7H6N2
Durchschnittliche Molmasse: 118,14 g/mol
Monoisotopische Masse: 118,05309819

Namen und Bezeichner

Bevorzugter Name: 3-Methylpyridine-2-carbonitrile
IUPAC: 3-methylpyridine-2-carbonitrile
Lokaler Name: 3-Methylpyridin-2-carbonitril
Englischer Name: 3-Methylpicolinonitrile
Summenformel: C7H6N2
Molmasse: 118.14

Namen und Synonyme

3-Methylpyridine-2-carbonitrile2-Pyridinecarbonitrile, 3-methyl-3-methyl-2-pyridinecarbonitrileDTXSID60943262RefChem:504331DTXCID401776076244-131-3EINECS 244-131-32-Cyano-3-methylpyridine20970-75-63-MethylpicolinonitrileMFCD00190585

Weitere Namen anzeigen

2-Hydroxy-6-bromopyridine2-Cyanopicoline2-Cyano-3-methyL2-Cyano-B-picoline3-MethylpicolinonitrCyano-3-methylpyridine

2-Cyano-3-picoline2-CYANO-3-METHYL-PYRIDINE3-methyl-pyridine-2-carbonitrileBBL011525AKOS005216045CS-W016588BP-11859TS-01608

Datenbank-Bezeichner

CAS: 20970-75-6
PubChem CID: 819928
DTXSID: DTXSID60943262
EC Number: 244-131-3、924-215-2
Nikkaji: J225.370D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,3
Polarare Oberfläche (TPSA): 36,7 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 9
Formalladung: 0
Komplexität: 133

Physikochemische Eigenschaften

Schmelzpunkt: 83 · 83-87 °C(lit.)
Siedepunkt: 141 °C · 141°C 38mm
Dichte: 1.1151 · 1.1151 (rough estimate)
Brechungsindex: 1.55 · 1.5500 (estimate)
Flammpunkt: 115 °C · 115°C
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
pka: -0.03 · -0.03±0.10(Predicted)
Aggregatzustand: Crystalline Powder
Farbe: Light beige
BRN: 112001 · 112001
InChI: 1S/C7H6N2/c1-6-3-2-4-9-7(6)5-8/h2-4H,1H3
InChIKey: WBXZCDIZXWDPBL-UHFFFAOYSA-N
SMILES: Cc1cccnc1C#N
CAS Datenbank: 20970 · 20970-75-6(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (12.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 58 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (12.1%)

Sicherheitsdaten

wgk: 3
ridadr: 3439
hs_code: 29333999
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-36/37
hazard_class: 6.1
packing_group: III
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden3-Methylpicolinonitrile is a useful chemical reagent. It has been used in the synthesis of, triazolo[1,5-c]pyrimidines as potential antiasthma agents; s-tetrazine derivatives as anti-tumor agents.