3-Nitro-5-(trifluoromethyl)benzonitrile - CAS 20566-80-7
Catalog: |
BB016063 |
Product Name: |
3-Nitro-5-(trifluoromethyl)benzonitrile |
CAS: |
20566-80-7 |
Synonyms: |
3-nitro-5-(trifluoromethyl)benzonitrile; 3-nitro-5-(trifluoromethyl)benzonitrile |
IUPAC Name: | 3-nitro-5-(trifluoromethyl)benzonitrile |
Description: | 3-Nitro-5-(trifluoromethyl)benzonitrile (CAS# 20566-80-7) is a useful research chemical. |
Molecular Weight: | 216.12 |
Molecular Formula: | C8H3F3N2O2 |
Canonical SMILES: | C1=C(C=C(C=C1C(F)(F)F)[N+](=O)[O-])C#N |
InChI: | InChI=1S/C8H3F3N2O2/c9-8(10,11)6-1-5(4-12)2-7(3-6)13(14)15/h1-3H |
InChI Key: | FSQINZQIPFZWKX-UHFFFAOYSA-N |
Boiling Point: | 241.817 °C at 760 mmHg |
Density: | 1.498 g/cm3 |
MDL: | MFCD03412207 |
LogP: | 3.00848 |
GHS Hazard Statement: | H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] |
Precautionary Statement: | P264, P270, P301+P310, P321, P330, P405, and P501 |
Signal Word: | Danger |
Publication Number | Title | Priority Date |
AU-2016218942-A1 | Inhibitors of necroptosis | 20150210 |
CA-2976121-A1 | Inhibitors of necroptosis | 20150210 |
EP-3256452-A1 | Inhibitors of necroptosis | 20150210 |
JP-2018505194-A | Inhibitor of necroptosis | 20150210 |
US-2018057465-A1 | Inhibitors of Necroptosis | 20150210 |
Complexity: | 301 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 216.01466183 |
Formal Charge: | 0 |
Heavy Atom Count: | 15 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 216.01466183 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 69.6 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.4 |
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