≥97% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C,Protected from light,Desiccated Ships Wet ice 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 | 528760176 |
|---|---|
| Canonical Smiles | CC1=C(C=CC(=C1Cl)C#N)N |
| IUPAC Name | 4-amino-2-chloro-3-methylbenzonitrile |
| InChIKey | RNTRNRRXHOGTLD-UHFFFAOYSA-N |
| INCHI | 1S/C8H7ClN2/c1-5-7(11)3-2-6(4-10)8(5)9/h2-3H,11H2,1H3 |
| Isomeric SMILES | CC1=C(C=CC(=C1Cl)C#N)N |
| PubChem CID | 21875413 |
| Molecular Weight | 166.61 |
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 | Benzonitriles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzonitriles |
| Alternative Parents | Aniline and substituted anilines Aminotoluenes Chlorobenzenes Aryl chlorides Nitriles Primary amines Organochlorides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzonitrile - Aniline or substituted anilines - Aminotoluene - Chlorobenzene - Halobenzene - Toluene - Aryl halide - Aryl chloride - Nitrile - Carbonitrile - Primary amine - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Organic nitrogen compound - Cyanide - Hydrocarbon derivative - 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 |
| Molecular Weight | 166.610 g/mol |
|---|---|
| XLogP3 | 2.000 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Exact Mass | 166.03 Da |
| Monoisotopic Mass | 166.03 Da |
| Topological Polar Surface Area | 49.800 Ų |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Complexity | 184.000 |
| 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 |
A2619229