Basic information
- CAS
75655-58-2- Standard SMILES
CC(C)(C)c1nnc(-c2cccc([N+](=O)[O-])c2)o1- InChIKey
QPPURQMJPACJCL-UHFFFAOYSA-N- Molecular formula
- C12H13N3O3
- Average molar mass
- 247.25 g/mol
- Monoisotopic mass
- 247.09569129
Names & identifiers
- Preferred name
- 5-tert-Butyl-2-(3-(nitrophenyl)-1,3,4-oxadiazole
- IUPAC
- 2-tert-butyl-5-(3-nitrophenyl)-1,3,4-oxadiazole
Names & synonyms
75655-58-25-tert-Butyl-2-[3-(nitrophenyl)-1,3,4-oxadiazole5-tert-Butyl-2-(3-(nitrophenyl)-1,3,4-oxadiazoleRefChem:537857873-154-72-tert-butyl-5-(3-nitrophenyl)-1,3,4-oxadiazole2-(tert-butyl)-5-(3-nitrophenyl)-1,3,4-oxadiazoleMFCD00106887Cambridge id 5760817SCHEMBL4464247STK156474AKOS003237922
Show more names
CCG-242977CS-10475CS-0331139ST51058283AB00096067-01F729312
Database identifiers
- CAS
75655-58-2- PubChem CID
- 730641
- EC Number
- 873-154-7
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 84.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 311
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
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, 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.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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