| CAS Number | 867329-89-3 |
| Catalog Number | AG019OL6 |
| Chemical Name | Isopropyl 3-(2H-tetrazol-5-yl)benzoate |
| IUPAC Name | propan-2-yl 3-(2H-tetrazol-5-yl)benzoate |
| InChI | InChI=1S/C11H12N4O2/c1-7(2)17-11(16)9-5-3-4-8(6-9)10-12-14-15-13-10/h3-7H,1-2H3,(H,12,13,14,15) |
| InChI Key | LYCQNVMHUDDPDI-UHFFFAOYSA-N |
| MDL Number | MFCD07339526 |
| Molecular Formula | C11H12N4O2 |
| Molecular Weight | 232.2386 |
| SMILES | CC(OC(C1=CC(C2=NNN=N2)=CC=C1)=O)C |
| Synonyms | isopropyl 3-(2H-tetrazol-5-yl)benzoate,
867329-89-3,
propan-2-yl 3-(2H-1,2,3,4-tetrazol-5-yl)benzoate,
AC1OFJTD,
AC1Q1QHG,
Propan-2-yl 3-(2H-tetrazol-5-yl)benzoate,
CTK6B0549,
HMS1741J17,
ZINC4218259,
MFCD07339526,
AKOS017277071,
MCULE-7979276737,
NE36898,
AS-42870,
EN300-14367,
Z99601168,
CID7130725,
|
| Complexity | 272 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 232.096g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 232.243g/mol |
| Monoisotopic Mass | 232.096g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 80.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number