Methyl 3-Nitro-5-(trifluoromethyl)benzoate - CAS 22227-63-0
Catalog: |
BB017458 |
Product Name: |
Methyl 3-Nitro-5-(trifluoromethyl)benzoate |
CAS: |
22227-63-0 |
Synonyms: |
3-nitro-5-(trifluoromethyl)benzoic acid methyl ester; methyl 3-nitro-5-(trifluoromethyl)benzoate |
IUPAC Name: | methyl 3-nitro-5-(trifluoromethyl)benzoate |
Description: | Methyl 3-Nitro-5-(trifluoromethyl)benzoate (CAS# 22227-63-0) is a useful research chemical. |
Molecular Weight: | 249.14 |
Molecular Formula: | C9H6F3NO4 |
Canonical SMILES: | COC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])C(F)(F)F |
InChI: | InChI=1S/C9H6F3NO4/c1-17-8(14)5-2-6(9(10,11)12)4-7(3-5)13(15)16/h2-4H,1H3 |
InChI Key: | GMGZRXWZOZSBED-UHFFFAOYSA-N |
Boiling Point: | 283.2 °C at 760 mmHg |
Density: | 1.442 g/cm3 |
LogP: | 2.92340 |
Publication Number | Title | Priority Date |
WO-2017125530-A1 | New substituted cyanoindoline derivatives as nik inhibitors | 20160122 |
US-2021087182-A1 | New substituted cyanoindoline derivatives as nik inhibitors | 20160122 |
AU-2014245879-A1 | Phenyl derivative | 20130326 |
AU-2014245879-B2 | Phenyl derivative | 20130326 |
CA-2907964-A1 | Phenyl derivative | 20130326 |
Complexity: | 312 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 249.02489216 |
Formal Charge: | 0 |
Heavy Atom Count: | 17 |
Hydrogen Bond Acceptor Count: | 7 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 249.02489216 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 72.1 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.5 |
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