Basic information
- CAS
1104742-30-4- Standard SMILES
Br.O=C(C[n+]1ccc(-c2ccc(F)cc2)nc1)c1ccccc1- InChIKey
ADWSTXASOTXZSR-UHFFFAOYSA-N- Molecular formula
- C18H15BrFN2O+
- Average molar mass
- 374.2 g/mol
- Monoisotopic mass
- 373.03518
Names & identifiers
- Preferred name
- 4-(4-Fluoro-phenyl)-1-(2-oxo-2-phenyl-ethyl)-pyrimidin-1-ium, bromide
- IUPAC
- 2-[4-(4-fluorophenyl)pyrimidin-1-ium-1-yl]-1-phenylethanone;hydrobromide
- English name
- 4-(4-Fluoro-phenyl)-1-(2-oxo-2-phenyl-ethyl)-pyrimidin-1-ium, bromide
- Molecular formula
- C18H14FN2O.Br
- Molecular weight
- 373.22
Names & synonyms
4-(4-FLUORO-PHENYL)-1-(2-OXO-2-PHENYL-ETHYL)-PYRIMIDIN-1-IUM, BROMIDEPyrimidinium, 4-(4-fluorophenyl)-1-(2-oxo-2-phenylethyl)-, bromide (1:1)
Database identifiers
- CAS
1104742-30-4- PubChem CID
- 126957839
- EC Number
- 167-697-2
Properties
Computed structural properties
- Topological polar surface area
- 33.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 23
- Formal charge
- 1
- Complexity
- 362
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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