2-Chlor-3-methylpyrazin

Pyrazine, 2-chloro-3-methyl-

HCID 66769CAS 95-58-9

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: Cc1nccnc1Cl
InChIKey: WZHWPZQQPWKEAV-UHFFFAOYSA-N
Summenformel: C5H5ClN2
Durchschnittliche Molmasse: 128,56 g/mol
Monoisotopische Masse: 128,0141259

Namen und Bezeichner

Bevorzugter Name: Pyrazine, 2-chloro-3-methyl-
IUPAC: 2-chloro-3-methylpyrazine
Lokaler Name: 2-Chlor-3-methylpyrazin
Englischer Name: 2-CHLORO-3-METHYLPYRAZINE
Summenformel: C5H5ClN2
Molmasse: 128.56

Namen und Synonyme

2-Chloro-3-methylpyrazine95-58-9Pyrazine, 2-chloro-3-methyl-2-Methyl-3-chloropyrazineZWK9VBZ5ZXEINECS 202-434-8NSC 41093NSC-41093DTXSID4059124RefChem:870432DTXCID7048954202-434-8

Weitere Namen anzeigen

2-Chlor-3-methylpyrazin2-CHLORO-3,(5),(6)-ETHYLPYRAZINE2-CHLORO-3-METHYLPYRAZINE ISO 9001：2015 REACH

2-Chloro-3-methyl-pyrazineMFCD00023279NSC410932-chloro-3-methylpyrazin3-Chloro-2-methyl pyrazineSCHEMBL610054SCHEMBL790231SCHEMBL790756

Datenbank-Bezeichner

CAS: 95-58-9
PubChem CID: 66769
DTXSID: DTXSID4059124
UNII: ZWK9VBZ5ZX
EC Number: 202-434-8
Nikkaji: J29.017C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,1
Polarare Oberfläche (TPSA): 25,8 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 8
Formalladung: 0
Komplexität: 76

Experimentelle und physikochemische Eigenschaften

Kovats Retention Index · 2 Einträge

951

1399

Physikochemische Eigenschaften

Siedepunkt: 80 °C · 80 °C(Press: 27 Torr)
Dichte: 1.234 g/ml · 1.234g/ml
Brechungsindex: 1.5283 · 1.5283
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: -0.31 · -0.31±0.10(Predicted)
Aggregatzustand: Liquid
Farbe: Colorless
InChI: InChI=1S/C5H5ClN2/c1-4-5(6)8-3-2-7-4/h2-3H,1H3
InChIKey: WZHWPZQQPWKEAV-UHFFFAOYSA-N
SMILES: C1(Cl)=NC=CN=C1C
LogP: 1.058 · 1.058 (est)
CAS Datenbank: 95 · 95-58-9(CAS DataBase Reference)
EPA chemische Informationen: 2 · Pyrazine, 2-chloro-3-methyl- (95-58-9)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (33.3%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H319 (66.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Regulatory InformationChemical: Pyrazine, 2-chloro-3-methyl-

Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia

Hazard Classes and CategoriesAcute Tox. 4 (33.3%)；Skin Irrit. 2 (100%)；Eye Dam. 1 (33.3%)；Eye Irrit. 2A (66.7%)；STOT SE 3 (100%)

Regulatorische Informationen

Regulatory InformationChemical: Pyrazine, 2-chloro-3-methyl-

Sicherheitsdaten

wgk: WGK 3
tsca: TSCA listed
hs_code: 2933119000
risk_code: 22-37/38-41
hazard_code: Xn
safety_code: 26-39
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationPyrazine, 2-chloro-3-methyl-: INACTIVE

Anwendungen

Verwenden2-Chloro-3-methylpyrazine is a pyrazine compound in which the chlorine atom in the structure can be replaced for the preparation of other medicinal chemicals. It is used in the preparation of macrocyclic urea kinase inhibitors.