| Pubchem Sid | 488191919 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/488191919 |
| Canonical Smiles | C1=CC(=C(C=C1C#N)Br)N |
| IUPAC Name | 4-amino-3-bromobenzonitrile |
| InChIKey | POESQIHWIIWNJL-UHFFFAOYSA-N |
| INCHI | 1S/C7H5BrN2/c8-6-3-5(4-9)1-2-7(6)10/h1-3H,10H2 |
| Isomeric SMILES | C1=CC(=C(C=C1C#N)Br)N |
| WGK Germany | 3 |
| Molecular Weight | 197.04 |
| Beilstein | 14(4)1282 |
| Reaxy-Rn | 3237848 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3237848&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 | 2-bromoanilines Bromobenzenes Aryl bromides Nitriles Primary amines Organopnictogen compounds Organobromides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzonitrile - 2-bromoaniline - Aniline or substituted anilines - Halobenzene - Bromobenzene - Aryl bromide - Aryl halide - Nitrile - Carbonitrile - Primary amine - Organonitrogen compound - Organobromide - Organohalogen compound - Amine - 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 |
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
 L2208394 | Certificate of Analysis | Jun 09, 2026 | A151560 |
| F1913261 | Certificate of Analysis | Oct 09, 2024 | A151560 |
| E2320016 | Certificate of Analysis | Jan 10, 2023 | A151560 |
| E2320024 | Certificate of Analysis | Jan 10, 2023 | A151560 |
| E2320285 | Certificate of Analysis | Jan 10, 2023 | A151560 |
| Solubility | Soluble in Methanol |
|---|---|
| Melt Point(°C) | 106-110°C |
| Molecular Weight | 197.030 g/mol |
| XLogP3 | 1.700 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Exact Mass | 195.964 Da |
| Monoisotopic Mass | 195.964 Da |
| Topological Polar Surface Area | 49.800 Ų |
| Heavy Atom Count | 10 |
| Formal Charge | 0 |
| Complexity | 160.000 |
| 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 |
