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2-Bromo-4-(4-cyanophenyl)-1-butene , CAS No.731772-76-2
AVAILABLE TO ORDER
Storage
Room temperature
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Why this grade
for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Storage & shipping
Room temperature Ships Check lot-specific COA for exact specifications.
Quality documents
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Literature proof
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Specifications
Storage
Room temperature
Names and Identifiers
| Canonical Smiles | C=C(CCC1=CC=C(C=C1)C#N)Br |
|---|---|
| IUPAC Name | 4-(3-bromobut-3-enyl)benzonitrile |
| InChIKey | HNSWXBSYVYKUEI-UHFFFAOYSA-N |
| INCHI | 1S/C11H10BrN/c1-9(12)2-3-10-4-6-11(8-13)7-5-10/h4-7H,1-3H2 |
| Isomeric SMILES | C=C(CCC1=CC=C(C=C1)C#N)Br |
| PubChem CID | 24721792 |
| Molecular Weight | 236.112 |
Documentation
📋 Safety Data Sheet (SDS)
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →✅ Certificate of Analysis (COA)
Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →🔬 Specification Sheet
Full quality attributes and acceptance criteria for this grade.
View spec sheet →Advanced Data
Taxonomic Classification
Taxonomy Tree
- Kingdom Organic compounds
- Superclass Benzenoids
- Class Benzene and substituted derivatives
- Subclass Benzonitriles
- Class Benzene and substituted derivatives
- Superclass Benzenoids
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzonitriles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzonitriles |
| Alternative Parents | Vinyl bromides Nitriles Bromoalkenes Organobromides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzonitrile - Bromoalkene - Haloalkene - Vinyl halide - Vinyl bromide - Nitrile - Carbonitrile - Organic nitrogen compound - Cyanide - Hydrocarbon derivative - Organonitrogen compound - Organobromide - Organohalogen 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 |
3D Structure
Interactive Chemical Structure Model
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemical and Physical Properties
| Molecular Weight | 236.110 g/mol |
|---|---|
| XLogP3 | 3.500 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 3 |
| Exact Mass | 235 Da |
| Monoisotopic Mass | 235 Da |
| Topological Polar Surface Area | 23.800 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 217.000 |
| 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 |
Solution Calculators
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