1-(3-Bromobenzyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxylic acid - CAS 2101197-53-7
Catalog: |
BB051248 |
Product Name: |
1-(3-Bromobenzyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxylic acid |
CAS: |
2101197-53-7 |
Synonyms: |
1H-Pyrazole-3-carboxylic acid, 1-[(3-bromophenyl)methyl]-5-(trifluoromethyl)- |
IUPAC Name: | 1-[(3-bromophenyl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylic acid |
Molecular Weight: | 349.10 |
Molecular Formula: | C12H8BrF3N2O2 |
Canonical SMILES: | C1=CC(=CC(=C1)Br)CN2C(=CC(=N2)C(=O)O)C(F)(F)F |
InChI: | InChI=1S/C12H8BrF3N2O2/c13-8-3-1-2-7(4-8)6-18-10(12(14,15)16)5-9(17-18)11(19)20/h1-5H,6H2,(H,19,20) |
InChI Key: | COJTVOIENIFOOM-UHFFFAOYSA-N |
Boiling Point: | 468.0±45.0°C (Predicted) |
Purity: | ≥95% |
Density: | 1.69±0.1 g/cm3 (Predicted) |
Complexity: | 367 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 347.97212 |
Formal Charge: | 0 |
Heavy Atom Count: | 20 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 347.97212 |
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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