| CAS Number | 252561-91-4 |
| Catalog Number | AG00I4TL(AGN-PC-0WRADJ) |
| Chemical Name | 1-(Methylsulphonyl)-4-nitro-2-(trifluoromethyl)benzene |
| IUPAC Name | 1-methylsulfonyl-4-nitro-2-(trifluoromethyl)benzene |
| InChI | InChI=1S/C8H6F3NO4S/c1-17(15,16)7-3-2-5(12(13)14)4-6(7)8(9,10)11/h2-4H,1H3 |
| InChI Key | QOJWKPYXDXSLLL-UHFFFAOYSA-N |
| MDL Number | MFCD13176597 |
| Molecular Formula | C8H6F3NO4S |
| Molecular Weight | 269.1977 |
| SMILES | CS(=O)(=O)C1=CC=C(C=C1C(F)(F)F)[N+]([O-])=O |
| Synonyms | 252561-91-4,
1-(Methylsulphonyl)-4-nitro-2-(trifluoromethyl)benzene,
2-(Methylsulfonyl)-5-nitrobenzotrifluoride,
2-(Methylsulphonyl)-5-nitrobenzotrifluoride 99%,
1-(Methylsulfonyl)-4-nitro-2-(trifluoromethyl)benzene,
MFCD13176597,
SCHEMBL2029532,
QOJWKPYXDXSLLL-UHFFFAOYSA-N,
ZX-AP000743,
PC6112,
ZINC44790273,
PS-10421,
2-methanesulfonyl-5-nitro-benzotrifluoride,
2-(Methylsulphonyl)-5-nitrobenzotrifluoride,
4-(methylsulfonyl)-3-(trifluoromethyl)nitrobenzene,
4-(Methylsulphonyl)-3-(trifluoromethyl)nitrobenzene,
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| Complexity | 395 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 268.997g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 269.194g/mol |
| Monoisotopic Mass | 268.997g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 88.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.9 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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