1-(Difluoromethyl)-4-ethynyl-3-methyl-1H-pyrazole - CAS 1855899-98-7
Catalog: |
BB050812 |
Product Name: |
1-(Difluoromethyl)-4-ethynyl-3-methyl-1H-pyrazole |
CAS: |
1855899-98-7 |
Synonyms: |
1H-Pyrazole, 1-(difluoromethyl)-4-ethynyl-3-methyl- |
IUPAC Name: | 1-(difluoromethyl)-4-ethynyl-3-methylpyrazole |
Molecular Weight: | 156.13 |
Molecular Formula: | C7H6F2N2 |
Canonical SMILES: | CC1=NN(C=C1C#C)C(F)F |
InChI: | InChI=1S/C7H6F2N2/c1-3-6-4-11(7(8)9)10-5(6)2/h1,4,7H,2H3 |
InChI Key: | XBTLYVJCUZNRGO-UHFFFAOYSA-N |
Boiling Point: | 179.9±40.0°C (Predicted) |
Purity: | ≥95% |
Density: | 1.14±0.1 g/cm3 (Predicted) |
Complexity: | 184 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 156.04990452 |
Formal Charge: | 0 |
Heavy Atom Count: | 11 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 156.04990452 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 17.8 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.7 |
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