≥95% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature,Desiccated 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.
| Canonical Smiles | COC1=C(C=C(C=C1)C2=NNN=N2)Br |
|---|---|
| IUPAC Name | 5-(3-bromo-4-methoxyphenyl)-2H-tetrazole |
| InChIKey | VKMQSSCIJPVXSH-UHFFFAOYSA-N |
| INCHI | 1S/C8H7BrN4O/c1-14-7-3-2-5(4-6(7)9)8-10-12-13-11-8/h2-4H,1H3,(H,10,11,12,13) |
| Isomeric SMILES | COC1=C(C=C(C=C1)C2=NNN=N2)Br |
| PubChem CID | 18787092 |
| Molecular Weight | 255.075 |
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 | Organoheterocyclic compounds |
| Class | Azoles |
| Subclass | Tetrazoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenyltetrazoles and derivatives |
| Alternative Parents | Phenoxy compounds Methoxybenzenes Anisoles Bromobenzenes Alkyl aryl ethers Aryl bromides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organobromides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Phenyltetrazole - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Ether - Azacycle - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenyltetrazoles and derivatives. These are compounds containing a phenyltetrazole skeleton, which consists of a tetrazole bound to a phenyl group. |
| External Descriptors | Not available |
| Molecular Weight | 255.070 g/mol |
|---|---|
| XLogP3 | 1.800 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 2 |
| Exact Mass | 253.98 Da |
| Monoisotopic Mass | 253.98 Da |
| Topological Polar Surface Area | 63.700 Ų |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Complexity | 194.000 |
| 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 |
