| CAS Number | 1400644-23-6 |
| Catalog Number | AG009X27(AGN-PC-0WNWT3) |
| Chemical Name | 3,5-Dinitro-2-methylbenzotrifluoride |
| IUPAC Name | 2-methyl-1,5-dinitro-3-(trifluoromethyl)benzene |
| InChI | InChI=1S/C8H5F3N2O4/c1-4-6(8(9,10)11)2-5(12(14)15)3-7(4)13(16)17/h2-3H,1H3 |
| InChI Key | LXOMTLHUSOHRMK-UHFFFAOYSA-N |
| MDL Number | MFCD22421484 |
| Molecular Formula | C8H5F3N2O4 |
| Molecular Weight | 250.1315 |
| SMILES | CC1=C(C=C(C=C1[N+]([O-])=O)[N+]([O-])=O)C(F)(F)F |
| Synonyms | 1400644-23-6,
3,5-Dinitro-2-methylbenzotrifluoride,
2-METHYL-1,5-DINITRO-3-(TRIFLUOROMETHYL)BENZENE,
SCHEMBL12879284,
KM3581,
MFCD22421484,
ZINC95494786,
AKOS027375389,
2,4-Dinitro-6-(trifluoromethyl)toluene,
AS-43595,
V2990,
C8H5F3N2O4,
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| Complexity | 322 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 250.02g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 250.133g/mol |
| Monoisotopic Mass | 250.02g/mol |
| Rotatable Bond Count | 0 |
| Topological Polar Surface Area | 91.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.8 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number