1-Benzyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid - CAS 1946828-44-9
Catalog: |
BB051076 |
Product Name: |
1-Benzyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid |
CAS: |
1946828-44-9 |
Synonyms: |
1H-Pyrazole-4-carboxylic acid, 1-(phenylmethyl)-3-(trifluoromethyl)- |
IUPAC Name: | 1-benzyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid |
Molecular Weight: | 270.21 |
Molecular Formula: | C12H9F3N2O2 |
Canonical SMILES: | C1=CC=C(C=C1)CN2C=C(C(=N2)C(F)(F)F)C(=O)O |
InChI: | InChI=1S/C12H9F3N2O2/c13-12(14,15)10-9(11(18)19)7-17(16-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,18,19) |
InChI Key: | FRJKCMKZNHDIBH-UHFFFAOYSA-N |
Boiling Point: | 412.8±45.0°C (Predicted) |
Purity: | ≥95% |
Density: | 1.40±0.1 g/cm3 (Predicted) |
Complexity: | 329 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 270.06161202 |
Formal Charge: | 0 |
Heavy Atom Count: | 19 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 270.06161202 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 55.1 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.3 |
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