Basic information
- CAS
52582-89-5- Standard SMILES
N#CCCC12CC3CC(CC(C3)C1)C2- InChIKey
OFVQKRSFAJZMKT-UHFFFAOYSA-N- Molecular formula
- C13H19N
- Average molar mass
- 189.3 g/mol
Names & identifiers
- Preferred name
- 3-(1-Adamantyl)propanenitrile
- IUPAC
- 3-(1-adamantyl)propanenitrile
Names & synonyms
3-(1-adamantyl)propanenitrile3-(Adamantan-1-yl)propanenitrile52582-89-53-adamantanylpropanenitrileSCHEMBL2746825OFVQKRSFAJZMKT-UHFFFAOYSA-NAKOS006277417AKOS023848962CS-0305780ST50983929EN300-1849888
Database identifiers
- CAS
52582-89-5- PubChem CID
- 3366901
- EC Number
- 171-125-7
- Nikkaji
- J1.130.553I
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 23.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 242
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Related reactions
2 records
Compound notes
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