| CAS Number | 60854-81-1 |
| Catalog Number | AG00IARK(AGN-PC-0MY2RC) |
| Chemical Name | Benzene, 2-chloro-4-(methylsulfonyl)-1-nitro- |
| IUPAC Name | 2-chloro-4-methylsulfonyl-1-nitrobenzene |
| InChI | InChI=1S/C7H6ClNO4S/c1-14(12,13)5-2-3-7(9(10)11)6(8)4-5/h2-4H,1H3 |
| InChI Key | SUVXUYQMUBDFAR-UHFFFAOYSA-N |
| MDL Number | MFCD28962794 |
| Molecular Formula | C7H6ClNO4S |
| Molecular Weight | 235.6448 |
| SMILES | [O-][N+](=O)c1ccc(cc1Cl)S(=O)(=O)C |
| Synonyms | 2-Chloro-4-methylsulfonyl-1-nitrobenzene,
60854-81-1,
SCHEMBL9539257,
ZINC34146899,
AKOS026673744,
Benzene, 2-chloro-4-(methylsulfonyl)-1-nitro-,
2-chloro-4-(methylsulfonyl)nitrobenzene,
CID10059988,
2-chloro-4-methylsulfonyl-1-nitro-benzene,
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| Complexity | 318 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 234.971g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 235.638g/mol |
| Monoisotopic Mass | 234.971g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 88.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.7 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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