| Canonical Smiles | C1=CC(=C(C=C1CN)C#N)F.Cl |
|---|---|
| IUPAC Name | 5-(aminomethyl)-2-fluorobenzonitrile;hydrochloride |
| InChIKey | PHWQUARYBMWLOU-UHFFFAOYSA-N |
| INCHI | 1S/C8H7FN2.ClH/c9-8-2-1-6(4-10)3-7(8)5-11;/h1-3H,4,10H2;1H |
| Isomeric SMILES | C1=CC(=C(C=C1CN)C#N)F.Cl |
| PubChem CID | 86280431 |
| Molecular Weight | 186.61 |
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 | Phenylmethylamines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylmethylamines |
| Alternative Parents | Benzylamines Benzonitriles Fluorobenzenes Aralkylamines Aryl fluorides Nitriles Organofluorides Monoalkylamines Hydrochlorides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzonitrile - Benzylamine - Phenylmethylamine - Aralkylamine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Carbonitrile - Nitrile - Amine - Primary aliphatic amine - Organonitrogen compound - Primary amine - Hydrochloride - Hydrocarbon derivative - Cyanide - Organic nitrogen compound - Organohalogen compound - Organofluoride - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine. |
| External Descriptors | Not available |
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
 I2525179 | Certificate of Analysis | Sep 08, 2025 | A191352 |
| I2525180 | Certificate of Analysis | Sep 08, 2025 | A191352 |
| I2525181 | Certificate of Analysis | Sep 08, 2025 | A191352 |
| I2525182 | Certificate of Analysis | Sep 08, 2025 | A191352 |
| I2525183 | Certificate of Analysis | Sep 08, 2025 | A191352 |
| I2525184 | Certificate of Analysis | Sep 08, 2025 | A191352 |
| Molecular Weight | 186.610 g/mol |
|---|---|
| XLogP3 | |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Exact Mass | 186.036 Da |
| Monoisotopic Mass | 186.036 Da |
| Topological Polar Surface Area | 49.800 Ų |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Complexity | 172.000 |
| 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 | 2 |
