| CAS Number | 925698-85-7 |
| Catalog Number | AG01E8F1 |
| Chemical Name | 5-[(2-methylphenyl)methyl]-2H-1,2,3,4-tetrazole |
| IUPAC Name | 5-[(2-methylphenyl)methyl]-2H-tetrazole |
| InChI | InChI=1S/C9H10N4/c1-7-4-2-3-5-8(7)6-9-10-12-13-11-9/h2-5H,6H2,1H3,(H,10,11,12,13) |
| InChI Key | ROUDATCUSWUKFQ-UHFFFAOYSA-N |
| MDL Number | MFCD19347403 |
| Molecular Formula | C9H10N4 |
| Molecular Weight | 174.2025 |
| SMILES | CC1=C(CC2=NNN=N2)C=CC=C1 |
| Synonyms | 5-[(2-methylphenyl)methyl]-2H-1,2,3,4-tetrazole,
5-(2-Methyl-benzyl)-1H-tetrazole,
ZINC20077649,
AKOS000262060,
AKOS022358331,
MCULE-4482930442,
NE23251,
BB 0238281,
925698-85-7,
|
| Complexity | 162 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 174.091g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 174.207g/mol |
| Monoisotopic Mass | 174.091g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 54.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number