| CAS Number | 956977-55-2 |
| Catalog Number | AG019JXY |
| Chemical Name | 1-butyl-5-chloro-3-methyl-1H-pyrazole-4-carbaldehyde |
| IUPAC Name | 1-butyl-5-chloro-3-methylpyrazole-4-carbaldehyde |
| InChI | InChI=1S/C9H13ClN2O/c1-3-4-5-12-9(10)8(6-13)7(2)11-12/h6H,3-5H2,1-2H3 |
| InChI Key | AFKLPRXGBKYCOY-UHFFFAOYSA-N |
| MDL Number | MFCD06688762 |
| Molecular Formula | C9H13ClN2O |
| Molecular Weight | 200.6653 |
| SMILES | CCCCN1C(Cl)=C(C=O)C(C)=N1 |
| Synonyms | 1-butyl-5-chloro-3-methyl-1H-pyrazole-4-carbaldehyde,
956977-55-2,
1-butyl-5-chloro-3-methylpyrazole-4-carbaldehyde,
ZINC06507275,
CID3747293,
AC1Q2WZO,
AC1MWD22,
CTK6E2570,
ZINC6507275,
AKOS006040291,
MCULE-1634074718,
NE61860,
EN300-10692,
|
| Complexity | 177 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 200.072g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 200.666g/mol |
| Monoisotopic Mass | 200.072g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 34.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.2 |
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Certificate of Analysis
Lot Number