4,4,4-Trifluoro-3-(4-methyl-3-nitro-1H-pyrazol-1-yl)butanoic acid - CAS 2054954-56-0
Catalog: |
BB051169 |
Product Name: |
4,4,4-Trifluoro-3-(4-methyl-3-nitro-1H-pyrazol-1-yl)butanoic acid |
CAS: |
2054954-56-0 |
Synonyms: |
1H-Pyrazole-1-propanoic acid, 4-methyl-3-nitro-β-(trifluoromethyl)- |
IUPAC Name: | 4,4,4-trifluoro-3-(4-methyl-3-nitropyrazol-1-yl)butanoic acid |
Molecular Weight: | 267.16 |
Molecular Formula: | C8H8F3N3O4 |
Canonical SMILES: | CC1=CN(N=C1[N+](=O)[O-])C(CC(=O)O)C(F)(F)F |
InChI: | InChI=1S/C8H8F3N3O4/c1-4-3-13(12-7(4)14(17)18)5(2-6(15)16)8(9,10)11/h3,5H,2H2,1H3,(H,15,16) |
InChI Key: | PCAHBAGWUFPHHQ-UHFFFAOYSA-N |
Boiling Point: | 376.7±42.0°C (Predicted) |
Purity: | ≥95% |
Density: | 1.65±0.1 g/cm3 (Predicted) |
Complexity: | 344 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 267.04669023 |
Formal Charge: | 0 |
Heavy Atom Count: | 18 |
Hydrogen Bond Acceptor Count: | 8 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 267.04669023 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 101 |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.3 |
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