1-methyl-1H-1,3-benzodiazole-2-carbaldehyde

HCID 762084CAS 3012-80-4

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Grundinformationen

Standard-SMILES: Cn1c(C=O)nc2ccccc21
InChIKey: SIRPHJCQZYVEES-UHFFFAOYSA-N
Summenformel: C9H8N2O
Durchschnittliche Molmasse: 160,17 g/mol
Monoisotopische Masse: 160,06366288

Namen und Bezeichner

Bevorzugter Name: 1-methyl-1H-1,3-benzodiazole-2-carbaldehyde
IUPAC: 1-methylbenzimidazole-2-carbaldehyde
Englischer Name: 1-Methyl-2-formylbenzimidazole
Summenformel: C9H8N2O
Molmasse: 160.17

Namen und Synonyme

1-METHYL-2-FORMYLBENZIMIDAZOLE1-methyl-1H-1,3-benzodiazole-2-carbaldehydeRefChem:433803681-668-63012-80-41-methyl-1H-benzo[d]imidazole-2-carbaldehyde1-methyl-1H-benzimidazole-2-carbaldehyde1-methylbenzimidazole-2-carbaldehyde1-Methyl-1H-benzimidazole-2-carboxaldehyde1-Methyl-1H-benzoimidazole-2-carbaldehydeMFCD001426551H-Benzimidazole-2-carboxaldehyde, 1-methyl-

Weitere Namen anzeigen

AKOSAKOS BC-1517ZERENEX EZX001709TIMTEC-BB SBB0100511-Methyl-2-formylbenzimidazole 97%1-methyl-2-formyl-1H-benzimidazole1-Methyl-2-formylbenzimidazole, 99+%

SCHEMBL1028932-formyl-1-methylbenzimidazoleDTXSID30354023STL3712441-methylbenzimidazole-2-carboxaldehyde1-methyl-1H-benzoimidazol-2-carbaldehydeSY0613082-Formyl-1-methyl-1H-benzimidazole

Datenbank-Bezeichner

CAS: 3012-80-4
PubChem CID: 762084
DTXSID: DTXSID30354023
EC Number: 681-668-6
Nikkaji: J2.719.242D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,1
Polarare Oberfläche (TPSA): 34,9 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 12
Formalladung: 0
Komplexität: 183

Physikochemische Eigenschaften

Schmelzpunkt: 114 · 114-116 °C
Siedepunkt: 286.07 °C · 286.07°C (rough estimate)
Dichte: 1.1846 · 1.1846 (rough estimate)
Brechungsindex: 1.557 · 1.5570 (estimate)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: 3 · 3+-.0.10(Predicted)
Aggregatzustand: Crystalline Powder
Farbe: Off-white to light beige
CAS Datenbank: 3012 · 3012-80-4(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (11.1%): 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, 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 9 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 (11.1%)

Sicherheitsdaten

hs_code: 29339900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 37/39-26
hazard_class: IRRITANT

Chemie und Industrie

Anwendungen

Verwenden1-Methyl-1H-benzimidazole-2-carboxaldehyde is a reagent used for the synthesis of dual protein kinase B alpha (AKT) and nuclear factor kappa-light-chain-enchancer of activated B cells (NF-κB) against melanoma.