| Canonical Smiles | C1=CC(=CC=C1C2=NC=C(C=N2)Br)F |
|---|---|
| IUPAC Name | 5-bromo-2-(4-fluorophenyl)pyrimidine |
| InChIKey | FACORCJZLZSBFY-UHFFFAOYSA-N |
| INCHI | 1S/C10H6BrFN2/c11-8-5-13-10(14-6-8)7-1-3-9(12)4-2-7/h1-6H |
| Isomeric SMILES | C1=CC(=CC=C1C2=NC=C(C=N2)Br)F |
| PubChem CID | 23297064 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Diazines |
| Subclass | Pyrimidines and pyrimidine derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Halopyrimidines |
| Alternative Parents | Fluorobenzenes Aryl fluorides Aryl bromides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organofluorides Organobromides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Fluorobenzene - Halobenzene - Halopyrimidine - Aryl bromide - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Azacycle - Organohalogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organobromide - Organofluoride - Organonitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as halopyrimidines. These are aromatic compounds containing a halogen atom linked to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. |
| External Descriptors | Not available |
| Molecular Weight | 253.070 g/mol |
|---|---|
| XLogP3 | 2.700 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Exact Mass | 251.97 Da |
| Monoisotopic Mass | 251.97 Da |
| Topological Polar Surface Area | 25.800 Ų |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Complexity | 175.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
