| CAS Number | 941867-78-3 |
| Catalog Number | AG0166TX(AGN-PC-0WO0W0) |
| Chemical Name | 5-(chloromethyl)-1-(4-methoxyphenyl)-1H-1,2,3,4-tetrazole |
| IUPAC Name | 5-(chloromethyl)-1-(4-methoxyphenyl)tetrazole |
| InChI | InChI=1S/C9H9ClN4O/c1-15-8-4-2-7(3-5-8)14-9(6-10)11-12-13-14/h2-5H,6H2,1H3 |
| InChI Key | ZCEFMZJSIWBAOR-UHFFFAOYSA-N |
| MDL Number | MFCD09743257 |
| Molecular Formula | C9H9ClN4O |
| Molecular Weight | 224.6470 |
| SMILES | COC1=CC=C(N2C(CCl)=NN=N2)C=C1 |
| Synonyms | 941867-78-3,
5-(chloromethyl)-1-(4-methoxyphenyl)-1H-1,2,3,4-tetrazole,
ZINC11920045,
AKOS005203433,
NE47263,
5-(chloromethyl)-1-(4-methoxyphenyl)-1H-tetraazole,
F2147-0074,
5-(chloromethyl)-1-(4-methoxyphenyl)-1,2,3,4-tetrazole,
5-(chloromethyl)-1-(4-methoxyphenyl)tetrazole,
|
| Complexity | 199 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 224.046g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 224.648g/mol |
| Monoisotopic Mass | 224.046g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 52.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.6 |
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