4-[4-(Trifluoromethyl)-1H-pyrazol-1-yl]butanoic acid - CAS 1408806-68-7
Catalog: |
BB050700 |
Product Name: |
4-[4-(Trifluoromethyl)-1H-pyrazol-1-yl]butanoic acid |
CAS: |
1408806-68-7 |
Synonyms: |
1H-Pyrazole-1-butanoic acid, 4-(trifluoromethyl)-; 4-(4-Trifluoromethyl-pyrazol-1-yl)-butyric acid |
IUPAC Name: | 4-[4-(trifluoromethyl)pyrazol-1-yl]butanoic acid |
Molecular Weight: | 222.16 |
Molecular Formula: | C8H9F3N2O2 |
Canonical SMILES: | C1=C(C=NN1CCCC(=O)O)C(F)(F)F |
InChI: | InChI=1S/C8H9F3N2O2/c9-8(10,11)6-4-12-13(5-6)3-1-2-7(14)15/h4-5H,1-3H2,(H,14,15) |
InChI Key: | JTHRPVSYJWVTSY-UHFFFAOYSA-N |
Boiling Point: | 334.1±42.0°C at 760 mmHg |
Purity: | ≥95% |
Density: | 1.4±0.1 g/cm3 |
Complexity: | 232 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 222.06161202 |
Formal Charge: | 0 |
Heavy Atom Count: | 15 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 222.06161202 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 55.1 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.9 |
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