3-Nitro-4-(trifluoromethyl)benzonitrile - CAS 1227489-72-6
Catalog: |
BB005479 |
Product Name: |
3-Nitro-4-(trifluoromethyl)benzonitrile |
CAS: |
1227489-72-6 |
Synonyms: |
3-nitro-4-(trifluoromethyl)benzonitrile; 3-nitro-4-(trifluoromethyl)benzonitrile |
IUPAC Name: | 3-nitro-4-(trifluoromethyl)benzonitrile |
Description: | 3-Nitro-4-(trifluoromethyl)benzonitrile (CAS# 1227489-72-6) is a useful research chemical compound. |
Molecular Weight: | 216.12 |
Molecular Formula: | C8H3F3N2O2 |
Canonical SMILES: | C1=CC(=C(C=C1C#N)[N+](=O)[O-])C(F)(F)F |
InChI: | InChI=1S/C8H3F3N2O2/c9-8(10,11)6-2-1-5(4-12)3-7(6)13(14)15/h1-3H |
InChI Key: | MKUMCYKZOUGCDR-UHFFFAOYSA-N |
LogP: | 3.00848 |
Publication Number | Title | Priority Date |
CN-205323706-U | Be arranged in 2 - nitro - urgent power failure emergency device of 4 - benzotrifluoride nitrile production | 20160103 |
US-3781323-A | Cyano-and trifluoromethyl-substituted 6-nitroanilines | 19700228 |
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 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.4 |
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