1-(2-Chloro-4-fluorobenzyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid - CAS 1946828-26-7
Catalog: |
BB051061 |
Product Name: |
1-(2-Chloro-4-fluorobenzyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid |
CAS: |
1946828-26-7 |
Synonyms: |
1H-Pyrazole-5-carboxylic acid, 1-[(2-chloro-4-fluorophenyl)methyl]-3-(trifluoromethyl)- |
IUPAC Name: | 2-[(2-chloro-4-fluorophenyl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylic acid |
Molecular Weight: | 322.64 |
Molecular Formula: | C12H7ClF4N2O2 |
Canonical SMILES: | C1=CC(=C(C=C1F)Cl)CN2C(=CC(=N2)C(F)(F)F)C(=O)O |
InChI: | InChI=1S/C12H7ClF4N2O2/c13-8-3-7(14)2-1-6(8)5-19-9(11(20)21)4-10(18-19)12(15,16)17/h1-4H,5H2,(H,20,21) |
InChI Key: | QKEGIHWBFPFFFC-UHFFFAOYSA-N |
Boiling Point: | 440.6±45.0°C at 760 mmHg |
Density: | 1.6±0.1 g/cm3 |
Complexity: | 396 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 322.0132178 |
Formal Charge: | 0 |
Heavy Atom Count: | 21 |
Hydrogen Bond Acceptor Count: | 7 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 322.0132178 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 55.1 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.3 |
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