Basic information
- CAS
882748-18-7- Standard SMILES
N#Cc1cccc(C#N)c1N1CCCCCC1- InChIKey
WUYLACNAAVFHDK-UHFFFAOYSA-N- Molecular formula
- C14H15N3
- Average molar mass
- 225.29 g/mol
Names & identifiers
- Preferred name
- 2-(1-Azepanyl)isophthalonitrile
- IUPAC
- 2-(azepan-1-yl)benzene-1,3-dicarbonitrile
- English name
- 2-(1-Azepanyl)isophthalonitrile
- Molecular formula
- C14H15N3
- Molecular weight
- 225.29
Names & synonyms
2-(1-azepanyl)isophthalonitrile2-(azepan-1-yl)benzene-1,3-dicarbonitrile882748-18-7MFCD08064777AKOS0159938649Z-08371,3-Benzenedicarbonitrile, 2-(hexahydro-1H-azepin-1-yl)-
Database identifiers
- CAS
882748-18-7
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 50.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 313
Physicochemical properties
- Boiling point
- 397.4 · 397.4±32.0 °C(Predicted)
- Density
- 1.15 · 1.15±0.1 g/cm3(Predicted)
- pka
- 2.14 · 2.14±0.40(Predicted)
Chemistry & industry
Suppliers3 total
Ryan Scientific, Inc.[email protected]
Key Organics Ltd.[email protected]
BIONET-INTER[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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