| CAS Number | 128924-07-2 |
| Catalog Number | AG000YK7(AGN-PC-002JGP) |
| Chemical Name | 1-(Methylsulfanyl)-4-(4-nitrophenyl)benzene |
| IUPAC Name | 1-(4-methylsulfanylphenyl)-4-nitrobenzene |
| InChI | InChI=1S/C13H11NO2S/c1-17-13-8-4-11(5-9-13)10-2-6-12(7-3-10)14(15)16/h2-9H,1H3 |
| InChI Key | PLIRLGHOMAFEIB-UHFFFAOYSA-N |
| MDL Number | MFCD20529497 |
| Molecular Formula | C13H11NO2S |
| Molecular Weight | 245.2969 |
| SMILES | O=[N+](C1=CC=C(C2=CC=C(SC)C=C2)C=C1)[O-] |
| Synonyms | 1-(Methylsulfanyl)-4-(4-nitrophenyl)benzene,
128924-07-2,
1,1'-Biphenyl, 4-(methylthio)-4'-nitro-,
ACMC-209bfv,
CTK0F6094,
DTXSID40563967,
ANW-19097,
MFCD20529497,
ZINC74937838,
TC-107842,
Z9451,
4-(Methylsulfanyl)-4'-nitro-1,1'-biphenyl,
B-8516,
C13H11NO2S,
1-(4-methylsulfanylphenyl)-4-nitrobenzene,
4-(Methylsulfanyl)-4/'-nitro-1,1/'-biphenyl,
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| Complexity | 251 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 245.051g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 245.296g/mol |
| Monoisotopic Mass | 245.051g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 71.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.3 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number