Grundinformationen
- Standard-SMILES
Cc1nc2ccccc2[nH]1- InChIKey
LDZYRENCLPUXAX-UHFFFAOYSA-N- Summenformel
- C8H8N2
- Durchschnittliche Molmasse
- 132,16 g/mol
- Monoisotopische Masse
- 132,06874826
Überblick
2-Methyl-1H-benzo[d]imidazole is a member of benzimidazoles.
Namen und Bezeichner
- Bevorzugter Name
- 2-Methylbenzimidazole
- IUPAC
- 2-methyl-1H-benzimidazole
- Lokaler Name
- 2-Methylbenzimidazol
- Englischer Name
- 2-Methylbenzimidazole
- Summenformel
- C8H8N2
- Molmasse
- 132.16
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
30304-58-6、615-15-6- PubChem CID
- 11984
- DTXSID
DTXSID5060641- ChEMBL
CHEMBL309135- ChEBI
CHEBI:194887- UNII
- ZH8IWW7Y8B
- EC Number
- 210-411-9
- Nikkaji
- J3.001E
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,2
- Polarare Oberfläche (TPSA)
- 28,7 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 1
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 10
- Formalladung
- 0
- Komplexität
- 124
Experimentelle und physikochemische Eigenschaften
Physikochemische Eigenschaften
- Schmelzpunkt
- 175 · 175-177 °C (lit.)
- Siedepunkt
- 234.08 °C · 234.08°C (rough estimate)
- Dichte
- 1.1083 · 1.1083 (rough estimate)
- Brechungsindex
- 1.6013 · 1.6013 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- Löslichkeit
- DMSO (Slightly), Methanol (Slightly)
- pka
- 6.19 · 6.19(at 25℃)
- Aggregatzustand
- Crystalline Powder
- Farbe
- Light beige to brown
- Wasserlöslichkeit
- slightly soluble
- BRN
- 112264 · 112264
- InChI
- 1S/C8H8N2/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3,(H,9,10)
- InChIKey
- LDZYRENCLPUXAX-UHFFFAOYSA-N
- SMILES
- Cc1nc2ccccc2[nH]1
- CAS Datenbank
- 615 · 615-15-6(CAS DataBase Reference)
- NIST chemische Informationen
- 1 H-benzimidazole, · 1H-benzimidazole, 2-methyl-(615-15-6)
- EPA chemische Informationen
- 1 H-Benzimidazole, · 1H-Benzimidazole, 2-methyl- (615-15-6)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Danger
H302 (89.6%): Harmful if swallowed [Warning Acute toxicity, oral]
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 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information
Chemical: 1H-Benzimidazole, 2-methyl-
1H-Benzimidazole, 2-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29339990
- RTECS-Nr.
- DD9100000
- risk_code
- 22-37/38-41-20/21/22
- hazard_code
- Xn
- safety_code
- 26-39-45-44
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3
Chemie und Industrie
Verwendung und Herstellung
Anwendungen
Verwenden2-Methylbenzimidazole is an important pharmacophore widely used in medicinal chemistry for the synthesis of various antibacterial and antifungal agents.It can be used as a key precursor to synthesize substituted benzimidazo[1,2-a]quinolones.It can be used in the synthesis of reversible solid-to-liquid phase transition coordination polymer crystals.2-Methylbenzimidazole also exhibits corrosion inhibition.
Darstellung
synthetische2-Methylbenzimidazole is synthesized by the condensation of o-phenylenediamine with acetic acid. The mixture of o-phenylenediamine and acetic acid is heated at 100°C for 2 hours and then cooled slowly. 10% sodium hydroxide solution is added slowly to the mixture until it is slightly alkaline. The mixture is filtered and washed with cold water. The crude product is then recrystallized with water and decolorized with activated charcoal to obtain the final product. The yield is 68%.
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