| CAS Number | 1227581-80-7 |
| Catalog Number | AG000JCV(AGN-PC-0WD2PG) |
| Chemical Name | Benzonitrile, 2-nitro-6-(trifluoromethyl)- |
| IUPAC Name | 2-nitro-6-(trifluoromethyl)benzonitrile |
| InChI | InChI=1S/C8H3F3N2O2/c9-8(10,11)6-2-1-3-7(13(14)15)5(6)4-12/h1-3H |
| InChI Key | YRZJMLWYQLTJHS-UHFFFAOYSA-N |
| MDL Number | MFCD16606330 |
| Molecular Formula | C8H3F3N2O2 |
| Molecular Weight | 216.1168 |
| SMILES | N#CC1=C(C(F)(F)F)C=CC=C1[N+]([O-])=O |
| Synonyms | 2-Nitro-6-(trifluoromethyl)benzonitrile,
1227581-80-7,
DTXSID10745374,
MFCD16606330,
ZINC87489310,
PC32747,
AK136281,
PS-10494,
AJ-127945,
AX8257849,
Benzonitrile, 2-nitro-6-(trifluoromethyl)-,
CS-0060300,
ST24040941,
C8H3F3N2O2,
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| Complexity | 301 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 216.015g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 216.119g/mol |
| Monoisotopic Mass | 216.015g/mol |
| Rotatable Bond Count | 0 |
| Topological Polar Surface Area | 69.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.4 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number