| CAS Number | 864723-37-5 |
| Catalog Number | AG01AIQX(AGN-PC-0A9Z4L) |
| Chemical Name | 1-(2-chloroethyl)-3,5-dimethyl-1H-pyrazole-4-carbaldehyde |
| IUPAC Name | 1-(2-chloroethyl)-3,5-dimethylpyrazole-4-carbaldehyde |
| InChI | InChI=1S/C8H11ClN2O/c1-6-8(5-12)7(2)11(10-6)4-3-9/h5H,3-4H2,1-2H3 |
| InChI Key | KSOQXSFYWPMPHU-UHFFFAOYSA-N |
| MDL Number | MFCD18917381 |
| Molecular Formula | C8H11ClN2O |
| Molecular Weight | 186.6387 |
| SMILES | CC1C(C=O)=C(C)N(CCCl)N=1 |
| Synonyms | 1-(2-chloroethyl)-3,5-dimethyl-1H-pyrazole-4-carbaldehyde,
864723-37-5,
ZINC68592630,
AKOS026728124,
NE28634,
EN300-78817,
|
| Complexity | 165 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 186.056g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 186.639g/mol |
| Monoisotopic Mass | 186.056g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 34.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1 |
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Certificate of Analysis
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