| Canonical Smiles | C1=CC(=C(C(=C1)Cl)CC2=NNN=N2)F |
|---|---|
| IUPAC Name | 5-[(2-chloro-6-fluorophenyl)methyl]-2H-tetrazole |
| InChIKey | KSDYLDZZRANLBM-UHFFFAOYSA-N |
| INCHI | 1S/C8H6ClFN4/c9-6-2-1-3-7(10)5(6)4-8-11-13-14-12-8/h1-3H,4H2,(H,11,12,13,14) |
| Isomeric SMILES | C1=CC(=C(C(=C1)Cl)CC2=NNN=N2)F |
| Alternate CAS | 874607-03-1 |
| PubChem CID | 22431849 |
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 | Halobenzenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fluorobenzenes |
| Alternative Parents | Chlorobenzenes Aryl fluorides Aryl chlorides Tetrazoles Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organofluorides Organochlorides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Chlorobenzene - Fluorobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Heteroaromatic compound - Azole - Tetrazole - Azacycle - Organoheterocyclic compound - Organofluoride - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organohalogen compound - Organochloride - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as fluorobenzenes. These are compounds containing one or more fluorine atoms attached to a benzene ring. |
| External Descriptors | Not available |
| Molecular Weight | 212.610 g/mol |
|---|---|
| XLogP3 | 2.200 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 2 |
| Exact Mass | 212.027 Da |
| Monoisotopic Mass | 212.027 Da |
| Topological Polar Surface Area | 54.500 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 |
![5-[(2-chloro-6-fluorophenyl)methyl]-2H-1,2,3,4-tetrazole , CAS No.874607-03-1](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)