5-Methylnicotinonitril

5-Methylnicotinonitrile

HCID 637838

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Grundinformationen

CAS: 42885-14-3
Standard-SMILES: Cc1cncc(C#N)c1
InChIKey: VDWQWOXVBXURMT-UHFFFAOYSA-N
Summenformel: C7H6N2
Durchschnittliche Molmasse: 118,14 g/mol
Monoisotopische Masse: 118,05309819

Namen und Bezeichner

Bevorzugter Name: 5-Methylnicotinonitrile
IUPAC: 5-methylpyridine-3-carbonitrile
Lokaler Name: 5-Methylnicotinonitril
Englischer Name: 3-Cyano-5-methylpyridine
Summenformel: C7H6N2
Molmasse: 118.14

Namen und Synonyme

5-methylnicotinonitrile42885-14-33-Cyano-5-methylpyridine3-pyridinecarbonitrile, 5-methyl-5-Methyl-3-pyridinecarbonitrile5-cyano-3-methylpyridineUNII-15462UXN1X15462UXN1XEINECS 255-988-83-METHYL-5-CYANOPYRIDINENICOTINONITRILE, 5-METHYL-RefChem:103210

Weitere Namen anzeigen

5-Cyano-3-picoline3-CYANO-5-METHYLPYRIDINE 98+%5-Methylpyridine-3-carbonitrile 97%3-CYANO-5-METHYLPYRIDINE ISO 9001：2015 REACH

255-988-8InChI=1/C7H6N2/c1-6-2-7(3-8)5-9-4-6/h2,4-5H,1H5-Methylpyridine-3-carbonitrileMFCD006731515-Methyl-nicotinonitrileSCHEMBL149800orb3023269SCHEMBL1035312

Datenbank-Bezeichner

CAS: 42885-14-3
PubChem CID: 637838
DTXSID: DTXSID30962768
ChEMBL: CHEMBL4528869
UNII: 15462UXN1X
EC Number: 255-988-8
Nikkaji: J309.995D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,9
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
Siedepunkt: 237.2 · 237.2±20.0 °C(Predicted)
Dichte: 1.08 · 1.08±0.1 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
Aggregatzustand: solid
pka: 2.08 · 2.08±0.20(Predicted)
BRN: 111258 · 111258
InChI: 1S/C7H6N2/c1-6-2-7(3-8)5-9-4-6/h2,4-5H,1H3
InChIKey: VDWQWOXVBXURMT-UHFFFAOYSA-N
SMILES: Cc1cncc(c1)C#N
CAS Datenbank: 42885 · 42885-14-3(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (91.1%): Toxic if swallowed [Danger Acute toxicity, oral]

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

Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 3 (91.1%)

Sicherheitsdaten

wgk: 3
ridadr: UN 2811 6.1/PG 3
hs_code: 2933399990
risk_code: 22-37/38-41-36/37/38
hazard_code: Xn,Xi
safety_code: 26-36/39-36
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