≥97% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Normal Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Pubchem Sid | 504769785 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504769785 |
| Canonical Smiles | C1=CC(=C(C=C1C#N)F)I |
| IUPAC Name | 3-fluoro-4-iodobenzonitrile |
| InChIKey | NPKQMCCUPXZXFI-UHFFFAOYSA-N |
| INCHI | 1S/C7H3FIN/c8-6-3-5(4-10)1-2-7(6)9/h1-3H |
| Isomeric SMILES | C1=CC(=C(C=C1C#N)F)I |
| WGK Germany | 3 |
| Molecular Weight | 247.01 |
| Reaxy-Rn | 21856021 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21856021&ln= |
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 | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzonitriles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzonitriles |
| Alternative Parents | Iodobenzenes Fluorobenzenes Aryl iodides Aryl fluorides Nitriles Organopnictogen compounds Organoiodides Organofluorides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzonitrile - Fluorobenzene - Halobenzene - Iodobenzene - Aryl fluoride - Aryl halide - Aryl iodide - Carbonitrile - Nitrile - Organohalogen compound - Organofluoride - Organoiodide - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent. |
| External Descriptors | Not available |
| Sensitivity | Light Sensitive |
|---|---|
| Melt Point(°C) | 113-117°C |
| Molecular Weight | 247.010 g/mol |
| XLogP3 | 2.400 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Exact Mass | 246.929 Da |
| Monoisotopic Mass | 246.929 Da |
| Topological Polar Surface Area | 23.800 Ų |
| Heavy Atom Count | 10 |
| Formal Charge | 0 |
| Complexity | 162.000 |
| 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 |
E1611046