1,3,5-Trimethylpyrazole - CAS 1072-91-9
Catalog: |
BB002023 |
Product Name: |
1,3,5-Trimethylpyrazole |
CAS: |
1072-91-9 |
Synonyms: |
1,3,5-trimethylpyrazole |
IUPAC Name: | 1,3,5-trimethylpyrazole |
Description: | 1,3,5-Trimethylpyrazole (CAS# 1072-91-9) is a compound useful in organic synthesis. |
Molecular Weight: | 110.16 |
Molecular Formula: | C6H10N2 |
Canonical SMILES: | CC1=CC(=NN1C)C |
InChI: | InChI=1S/C6H10N2/c1-5-4-6(2)8(3)7-5/h4H,1-3H3 |
InChI Key: | HNOQAFMOBRWDKQ-UHFFFAOYSA-N |
Boiling Point: | 167-170 ℃ |
Melting Point: | 38-41 ℃ |
Purity: | 98 % |
Density: | 0.93 g/cm3 |
Appearance: | White low-mekting solid |
Storage: | Store in a cool, dry place. Store in a tightly closed container. |
MDL: | MFCD00015536 |
LogP: | 1.03690 |
GHS Hazard Statement: | H228 (100%): Flammable solid [Danger Flammable solids] |
Precautionary Statement: | P210, P240, P241, P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P370+P378, P403+P233, P405, and P501 |
Signal Word: | Warning |
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PMID | Publication Date | Title | Journal |
18800775 | 20081016 | A theoretical insight into the reaction mechanism of photochemical transposition from pyrazole to imidazole | The journal of physical chemistry. A |
16456279 | 20060201 | Dichloro[(3,5-dimethyl-1H-pyrazol-1-yl)methane]zinc(II) and di-mu-chloro-bis{chloro[(3,5-dimethyl-1H-pyrazol-1-yl)methane]cadmium(II)} | Acta crystallographica. Section C, Crystal structure communications |
Complexity: | 82.6 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 110.084398327 |
Formal Charge: | 0 |
Heavy Atom Count: | 8 |
Hydrogen Bond Acceptor Count: | 1 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 110.084398327 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 17.8 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1 |
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