4H-benzimidazole
Basic information
- CAS
36579-63-2- Standard SMILES
C1=CCC2=NC=NC2=C1- InChIKey
VSTRESXSGAUGKC-UHFFFAOYSA-N- Molecular formula
- C7H6N2
- Average molar mass
- 118.14 g/mol
- Monoisotopic mass
- 118.0530982
Overview
4H-benzimidazole is a benzimidazole. It is a tautomer of a 2H-benzimidazole, a 3aH-benzimidazole and a 1H-benzimidazole.
Names & identifiers
- Preferred name
- 4H-benzimidazole
- IUPAC
- 4H-benzimidazole
- English name
- 4H-Benzimidazole(9CI)
- Molecular formula
- C7H6N2
- Molecular weight
- 118.14
Names & synonyms
4H-benzimidazole36579-63-2CHEBI:36623DTXSID00429530RefChem:100684DTXCID903803634hbenzimidazole4H-1,3-BenzimidazoleSCHEMBL1464408SCHEMBL3399508SCHEMBL16094456DB-263097
Show more names
4H-Benzimidazole(9CI)
Q27116904
Database identifiers
- CAS
36579-63-2- PubChem CID
- 9548686
- DTXSID
DTXSID00429530- ChEBI
CHEBI:36623
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 24.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 244
Physicochemical properties
- Melting point
- 297 °C · 297 °C (decomp)(Solv: water (7732-18-5))
- Boiling point
- 245 · 245.0±33.0 °C(Predicted)
- Density
- 1.21 · 1.21±0.1 g/cm3(Predicted)
- pka
- 5.92 · 5.92±0.20(Predicted)
Chemistry & industry
Additional notes
DefinitionChEBI: 4H-benzimidazole is a benzimidazole. It is a tautomer of a 1H-benzimidazole, a 2H-benzimidazole and a 3aH-benzimidazole.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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