Basic information
- CAS
1104742-48-4- Standard SMILES
Br.O=C(C[n+]1ccc(-c2ccc(F)cc2)nc1)c1ccc(Br)cc1- InChIKey
DDSZRMUCSDUMMV-UHFFFAOYSA-N- Molecular formula
- C18H14Br2FN2O+
- Average molar mass
- 453.1 g/mol
- Monoisotopic mass
- 450.94569
Names & identifiers
- Preferred name
- 1-(2-(4-Bromo-phenyl)-2-oxo-ethyl)-4-(4-fluoro-phenyl)-pyrimidin-1-ium, bromide
- IUPAC
- 1-(4-bromophenyl)-2-[4-(4-fluorophenyl)pyrimidin-1-ium-1-yl]ethanone;hydrobromide
- English name
- 1-(2-(4-Bromo-phenyl)-2-oxo-ethyl)-4-(4-fluoro-phenyl)-pyrimidin-1-ium, bromide
- Molecular formula
- C18H13BrFN2O.Br
- Molecular weight
- 452.11
Names & synonyms
1-(2-(4-BROMO-PHENYL)-2-OXO-ETHYL)-4-(4-FLUORO-PHENYL)-PYRIMIDIN-1-IUM, BROMIDEPyrimidinium, 1-[2-(4-bromophenyl)-2-oxoethyl]-4-(4-fluorophenyl)-, bromide (1:1)
Database identifiers
- CAS
1104742-48-4- PubChem CID
- 126957842
- EC Number
- 167-839-3
Properties
Computed structural properties
- Topological polar surface area
- 33.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 24
- Formal charge
- 1
- Complexity
- 392
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
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