Basic information
- CAS
51100-91-5- Standard SMILES
N#CCCCc1nc2ccccc2[nH]1- InChIKey
VZTNSUAONZCXPE-UHFFFAOYSA-N- Molecular formula
- C11H11N3
- Average molar mass
- 185.22 g/mol
- Monoisotopic mass
- 185.09529736
Names & identifiers
- Preferred name
- 4-(1H-Benzimidazol-2-yl)butanenitrile
- IUPAC
- 4-(1H-benzimidazol-2-yl)butanenitrile
- English name
- 1H-Benzimidazole-2-butanenitrile(9CI)
- Molecular formula
- C11H11N3
- Molecular weight
- 185.23
Names & synonyms
51100-91-54-(1H-Benzimidazol-2-yl)butanenitrile4-(1H-Benzo[d]imidazol-2-yl)butanenitrile4-(1H-1,3-BENZODIAZOL-2-YL)BUTANENITRILEDTXSID405067781H-Benzimidazole-2-butanenitrile(9CI)DB-2287814-(1H-1,3-Benzimidazol-2-yl)butanenitrileEN300-18493961H-Benzimidazole-2-butanenitrile
Database identifiers
- CAS
51100-91-5- PubChem CID
- 12683083
- DTXSID
DTXSID40506778
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 52.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 230
Physicochemical properties
- Boiling point
- 468.3 · 468.3±28.0 °C(Predicted)
- Density
- 1.2 · 1.200±0.06 g/cm3(Predicted)
- pka
- 11.82 · 11.82±0.10(Predicted)
Chemistry & industry
Suppliers1 total
CHEMSTEP[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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