Basic information
- CAS
1104742-57-5- Standard SMILES
Br.O=C(C[n+]1ccc(-c2ccc(F)cc2)nc1)c1ccc([N+](=O)[O-])cc1- InChIKey
HJYFVYQQDULKLN-UHFFFAOYSA-N- Molecular formula
- C18H14BrFN3O3+
- Average molar mass
- 419.2 g/mol
- Monoisotopic mass
- 418.02026
Names & identifiers
- Preferred name
- 4-(4-Fluoro-phenyl)-1-(2-(4-nitro-phenyl)-2-oxo-ethyl)-pyrimidin-1-ium, bromide
- IUPAC
- 2-[4-(4-fluorophenyl)pyrimidin-1-ium-1-yl]-1-(4-nitrophenyl)ethanone;hydrobromide
- English name
- 4-(4-Fluoro-phenyl)-1-(2-(4-nitro-phenyl)-2-oxo-ethyl)-pyrimidin-1-ium, bromide
- Molecular formula
- C18H13FN3O3.Br
- Molecular weight
- 418.22
Names & synonyms
4-(4-FLUORO-PHENYL)-1-(2-(4-NITRO-PHENYL)-2-OXO-ETHYL)-PYRIMIDIN-1-IUM, BROMIDEPyrimidinium, 4-(4-fluorophenyl)-1-[2-(4-nitrophenyl)-2-oxoethyl]-, bromide (1:1)
Database identifiers
- CAS
1104742-57-5- PubChem CID
- 126957844
- EC Number
- 141-429-4
Properties
Computed structural properties
- Topological polar surface area
- 79.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 26
- Formal charge
- 1
- Complexity
- 469
Chemistry & industry
Suppliers2 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
SIGMA ALDRICH IRELAND LTD[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…