1-(2-Fluorobenzyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid - CAS 1946817-35-1
Catalog: |
BB051077 |
Product Name: |
1-(2-Fluorobenzyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid |
CAS: |
1946817-35-1 |
Synonyms: |
1H-Pyrazole-4-carboxylic acid, 1-[(2-fluorophenyl)methyl]-3-(trifluoromethyl)- |
IUPAC Name: | 1-[(2-fluorophenyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid |
Molecular Weight: | 288.20 |
Molecular Formula: | C12H8F4N2O2 |
Canonical SMILES: | C1=CC=C(C(=C1)CN2C=C(C(=N2)C(F)(F)F)C(=O)O)F |
InChI: | InChI=1S/C12H8F4N2O2/c13-9-4-2-1-3-7(9)5-18-6-8(11(19)20)10(17-18)12(14,15)16/h1-4,6H,5H2,(H,19,20) |
InChI Key: | NGMGRWCVEIRZBN-UHFFFAOYSA-N |
Boiling Point: | 412.3±45.0°C (Predicted) |
Purity: | ≥95% |
Density: | 1.47±0.1 g/cm3 (Predicted) |
Complexity: | 364 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 288.05219015 |
Formal Charge: | 0 |
Heavy Atom Count: | 20 |
Hydrogen Bond Acceptor Count: | 7 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 288.05219015 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 55.1 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.4 |
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