Methyl 1-(difluoromethyl)-1H-pyrazole-3-carboxylate - CAS 1310351-03-1
Catalog: |
BB051533 |
Product Name: |
Methyl 1-(difluoromethyl)-1H-pyrazole-3-carboxylate |
CAS: |
1310351-03-1 |
Synonyms: |
1-difluoromethyl-1H-pyrazole-3-carboxylic acid methyl ester; 1H-Pyrazole-3-carboxylic acid, 1-(difluoromethyl)-, methyl ester |
IUPAC Name: | methyl 1-(difluoromethyl)pyrazole-3-carboxylate |
Molecular Weight: | 176.12 |
Molecular Formula: | C6H6F2N2O2 |
Canonical SMILES: | COC(=O)C1=NN(C=C1)C(F)F |
InChI: | InChI=1S/C6H6F2N2O2/c1-12-5(11)4-2-3-10(9-4)6(7)8/h2-3,6H,1H3 |
InChI Key: | UJCVCPISHPLHNC-UHFFFAOYSA-N |
Boiling Point: | 202.1±40.0°C (Predicted) |
Purity: | ≥95% |
Density: | 1.41±0.1 g/cm3 (Predicted) |
Complexity: | 177 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 176.03973376 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 176.03973376 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 44.1 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.3 |
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