1-(4-Fluorobenzyl)-5-(trifluoromethyl)-1H-pyrazole-3-carbaldehyde - CAS 2101195-22-4
Catalog: |
BB051309 |
Product Name: |
1-(4-Fluorobenzyl)-5-(trifluoromethyl)-1H-pyrazole-3-carbaldehyde |
CAS: |
2101195-22-4 |
Synonyms: |
1H-Pyrazole-3-carboxaldehyde, 1-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)- |
IUPAC Name: | 1-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)pyrazole-3-carbaldehyde |
Molecular Weight: | 272.20 |
Molecular Formula: | C12H8F4N2O |
Canonical SMILES: | C1=CC(=CC=C1CN2C(=CC(=N2)C=O)C(F)(F)F)F |
InChI: | InChI=1S/C12H8F4N2O/c13-9-3-1-8(2-4-9)6-18-11(12(14,15)16)5-10(7-19)17-18/h1-5,7H,6H2 |
InChI Key: | CLNLDYLPQCWFIK-UHFFFAOYSA-N |
Boiling Point: | 358.1±42.0°C (Predicted) |
Purity: | ≥95% |
Density: | 1.37±0.1 g/cm3 (Predicted) |
Complexity: | 315 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 272.05727553 |
Formal Charge: | 0 |
Heavy Atom Count: | 19 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 272.05727553 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 34.9 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.6 |
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