| CAS Number | 1414944-11-8 |
| Catalog Number | AG00HW0T(AGN-PC-0WG43B) |
| Chemical Name | 1-((Methylsulfinyl)methyl)-3-nitrobenzene |
| IUPAC Name | 1-(methylsulfinylmethyl)-3-nitrobenzene |
| InChI | InChI=1S/C8H9NO3S/c1-13(12)6-7-3-2-4-8(5-7)9(10)11/h2-5H,6H2,1H3 |
| InChI Key | UWKGKAZBUKEURD-UHFFFAOYSA-N |
| MDL Number | MFCD29059358 |
| Molecular Formula | C8H9NO3S |
| Molecular Weight | 199.2270 |
| SMILES | CS(=O)Cc1cccc(c1)[N+](=O)[O-] |
| Synonyms | 1-((Methylsulfinyl)methyl)-3-nitrobenzene,
1414944-11-8,
SCHEMBL14153092,
UWKGKAZBUKEURD-UHFFFAOYSA-N,
MFCD29059358,
CS-0036939,
(rac)-1-[(methylsulfinyl)methyl]-3-nitrobenzene,
1-(methylsulfinylmethyl)-3-nitrobenzene,
|
| Complexity | 214 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 199.03g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 199.224g/mol |
| Monoisotopic Mass | 199.03g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 82.1A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.2 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number