| CAS Number | 874607-04-2 |
| Catalog Number | AG01A0LF |
| Chemical Name | 5-{[4-(trifluoromethyl)phenyl]methyl}-2H-1,2,3,4-tetrazole |
| IUPAC Name | 5-[[4-(trifluoromethyl)phenyl]methyl]-2H-tetrazole |
| InChI | InChI=1S/C9H7F3N4/c10-9(11,12)7-3-1-6(2-4-7)5-8-13-15-16-14-8/h1-4H,5H2,(H,13,14,15,16) |
| InChI Key | CGKUXXKMSFJBQY-UHFFFAOYSA-N |
| MDL Number | MFCD00973902 |
| Molecular Formula | C9H7F3N4 |
| Molecular Weight | 228.1739 |
| SMILES | FC(C1=CC=C(CC2=NNN=N2)C=C1)(F)F |
| Synonyms | 5-{[4-(trifluoromethyl)phenyl]methyl}-2H-1,2,3,4-tetrazole,
5-(4-TrifluoroMethyl-Benzyl)-2H-Tetrazole,
874607-04-2,
5-(4-Trifluoromethylbenzyl)-2H-tetrazole,
AC1Q4J3G,
SCHEMBL13113072,
SBB079130,
ZINC14808087,
AKOS005169862,
AKOS010960082,
MCULE-4028038111,
NE52227,
5-(4-(trifluoromethyl)benzyl)-2H-tetrazole,
5-{[4-(trifluoromethyl)phenyl]methyl}-2H-1,2,3,4-tetraazole,
|
| Complexity | 225 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 228.062g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 228.178g/mol |
| Monoisotopic Mass | 228.062g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 54.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number