2,6-Dichlor-4-methylnicotinonitril

3-Cyano-2,6-dichloro-4-methylpyridine

HCID 70131CAS 875-35-4

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Grundinformationen

Standard-SMILES: Cc1cc(Cl)nc(Cl)c1C#N
InChIKey: LSPMHHJCDSFAAY-UHFFFAOYSA-N
Summenformel: C7H4Cl2N2
Durchschnittliche Molmasse: 187,02 g/mol
Monoisotopische Masse: 185,97515349

Namen und Bezeichner

Bevorzugter Name: 3-Cyano-2,6-dichloro-4-methylpyridine
IUPAC: 2,6-dichloro-4-methylpyridine-3-carbonitrile
Lokaler Name: 2,6-Dichlor-4-methylnicotinonitril
Englischer Name: 2,6-Dichloro-4-methylnicotinonitrile
Summenformel: C7H4Cl2N2
Molmasse: 187.03

Namen und Synonyme

2,6-Dichloro-4-methylnicotinonitrile875-35-42,6-Dichloro-3-cyano-4-methylpyridine3-CYANO-2,6-DICHLORO-4-METHYLPYRIDINEC46NGD2HM73-PYRIDINECARBONITRILE, 2,6-DICHLORO-4-METHYL-2,6-dichloro-4-methyl-3-pyridinecarbonitrileEINECS 212-873-7NSC-19881DTXSID00236362NSC 19881RefChem:500573

Weitere Namen anzeigen

001.01.0121BUTTPARK 43\57-14IFLAB-BB F0907-83632,6-Dichloro-4-methy3-Cyano-2,6-dichloro-4-methyl3-Cyano-2,6-dichloro-GAMMA-picoline3-Cyano-2,6-Chloro-4-methylpyridine

DTXCID00158853212-873-72,6-dichloro-4-methylpyridine-3-carbonitrileMFCD000526332,6-dichloro-4-methyl-nicotinonitrileNSC198812,6-dichloro-4-methyl-pyridine-3-carbonitrileSCHEMBL534956

Datenbank-Bezeichner

CAS: 875-35-4
PubChem CID: 70131
DTXSID: DTXSID00236362
UNII: C46NGD2HM7
EC Number: 212-873-7
Nikkaji: J195.162I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,9
Polarare Oberfläche (TPSA): 36,7 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 11
Formalladung: 0
Komplexität: 186

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesChemical shift

Physikochemische Eigenschaften

Schmelzpunkt: 108 · 108-112 °C(lit.)
Siedepunkt: 118 °C · 118 °C / 5mmHg
Dichte: 1.42 · 1.42±0.1 g/cm3(Predicted)
storage temp.: 2 · Inert atmosphere,2-8°C
Löslichkeit: 0.4 g/l · 0.4g/l
pka: -4.53 · -4.53±0.10(Predicted)
Aggregatzustand: solid
PH: 3.5 · 3.5 (H2O, 20℃)(aqueous suspension)
InChI: InChI=1S/C7H4Cl2N2/c1-4-2-6(8)11-7(9)5(4)3-10/h2H,1H3
InChIKey: LSPMHHJCDSFAAY-UHFFFAOYSA-N
SMILES: C1(Cl)=NC(Cl)=CC(C)=C1C#N
CAS Datenbank: 875 · 875-35-4(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, P272, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P333+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

Regulatory InformationStatus: No longer Valid Update: 06-03-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23033

Hazard Classes and CategoriesAcute Tox. 3 (87%)

Sicherheitsdaten

wgk: 3
ridadr: UN 2811 6.1/PG 3
hs_code: 29333990
risk_code: 20/21-25-37/38-41-43-36/37/38
hazard_code: T,Xi
hazard_note: Irritant
safety_code: 26-36/37/39-45-36
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 OralAcute Tox. 4 DermalAcute Tox. 4 InhalationEye Dam. 1Skin Irrit. 2Skin Sens. 1STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden2,6-Dichloro-4-methylnicotinonitrile is a pharmaceutical intermediate compound of Nevirapine, a non-nucleoside reverse transcriptase inhibitor (NNRTI) used in the treatment of human immunodeficiency virus (HIV).