Basic information
- CAS
914780-90-8- Standard SMILES
O=C1CCC(n2ccnn2)CC1- InChIKey
QODZHJFYKBFCAJ-UHFFFAOYSA-N- Molecular formula
- C8H11N3O
- Average molar mass
- 165.19 g/mol
- Monoisotopic mass
- 165.09021198
Names & identifiers
- Preferred name
- 4-(1H-1,2,3-triazol-1-yl)cyclohexan-1-one
- IUPAC
- 4-(triazol-1-yl)cyclohexan-1-one
Names & synonyms
914780-90-84-(1H-1,2,3-triazol-1-yl)cyclohexan-1-oneRefChem:510452889-628-14-[1,2,3]triazol-1-yl-cyclohexanone4-(triazol-1-yl)cyclohexan-1-oneSCHEMBL101684QODZHJFYKBFCAJ-UHFFFAOYSA-NEN300-333505Z1513629482
Database identifiers
- CAS
914780-90-8- PubChem CID
- 57424092
- EC Number
- 889-628-1
Properties
Computed structural properties
- XLogP
- -0.2
- Topological polar surface area
- 47.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 173
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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 CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)
Related reactions
5 records
Compound notes
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