1-(3-Nitro-5-(trifluoromethyl)phenyl)ethanone - CAS 39174-87-3
Catalog: |
BB054153 |
Product Name: |
1-(3-Nitro-5-(trifluoromethyl)phenyl)ethanone |
CAS: |
39174-87-3 |
Synonyms: |
1-(3-Nitro-5-(trifluoromethyl)phenyl)ethan-1-one; 3'-Nitro-5'-(trifluoromethyl)acetophenone; Ethanone, 1-[3-nitro-5-(trifluoromethyl)phenyl]- |
IUPAC Name: | 1-[3-nitro-5-(trifluoromethyl)phenyl]ethanone |
Molecular Weight: | 233.14 |
Molecular Formula: | C9H6F3NO3 |
Canonical SMILES: | CC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])C(F)(F)F |
InChI: | InChI=1S/C9H6F3NO3/c1-5(14)6-2-7(9(10,11)12)4-8(3-6)13(15)16/h2-4H,1H3 |
InChI Key: | LJCYPWAXWYGFOO-UHFFFAOYSA-N |
Boiling Point: | 217.9±35.0°C at 760 mmHg |
Purity: | ≥95% |
Density: | 1.4±0.1 g/cm3 |
Complexity: | 297 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 233.02997754 |
Formal Charge: | 0 |
Heavy Atom Count: | 16 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 233.02997754 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 62.9 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.3 |
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