Basic information
- CAS
326901-49-9- Standard SMILES
Cc1ccc(C(=O)n2nnc3ccccc32)cc1[N+](=O)[O-]- InChIKey
XWKFGJPXWSWHDR-UHFFFAOYSA-N- Molecular formula
- C14H10N4O3
- Average molar mass
- 282.25 g/mol
- Monoisotopic mass
- 282.07529019
Names & identifiers
- Preferred name
- Benzotriazole, 1-(4-methyl-3-nitrobenzoyl)-
- IUPAC
- benzotriazol-1-yl-(4-methyl-3-nitrophenyl)methanone
Names & synonyms
benzotriazol-1-yl-(4-methyl-3-nitrophenyl)methanoneBenzotriazole, 1-(4-methyl-3-nitrobenzoyl)-Oprea1_257634Oprea1_336967MLS000562340Benzotriazol-1-yl-(4-methyl-3-nitro-phenyl)-methanoneCHEMBL1731610XWKFGJPXWSWHDR-UHFFFAOYSA-NHMS2567G11STK077711AKOS000673465326901-49-9
Show more names
SMR000175647ST010829benzotriazolyl 4-methyl-3-nitrophenyl ketoneEU-0035654AB00089302-01AG-690/11635169SR-01000407224SR-01000407224-1
Database identifiers
- CAS
326901-49-9- PubChem CID
- 596243
- ChEMBL
CHEMBL1731610- EC Number
- 169-538-2
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 93.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 425
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.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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