| CAS Number | 78227-84-6 |
| Catalog Number | AG00ICXH(AGN-PC-0WP1TT) |
| Chemical Name | 4-Fluoro-2-(methylsulfanyl)-1-nitrobenzene |
| IUPAC Name | 4-fluoro-2-methylsulfanyl-1-nitrobenzene |
| InChI | InChI=1S/C7H6FNO2S/c1-12-7-4-5(8)2-3-6(7)9(10)11/h2-4H,1H3 |
| InChI Key | YRTOKUYTGQNTNG-UHFFFAOYSA-N |
| MDL Number | MFCD22489274 |
| Molecular Formula | C7H6FNO2S |
| Molecular Weight | 187.1914 |
| SMILES | O=[N+](C1=CC=C(F)C=C1SC)[O-] |
| Synonyms | 4-Fluoro-2-(methylsulfanyl)-1-nitrobenzene,
78227-84-6,
SCHEMBL1151368,
YRTOKUYTGQNTNG-UHFFFAOYSA-N,
ZINC39270114,
Methyl(2-nitro-5-fluorophenyl) sulfide,
(5-fluoro-2-nitrophenyl)(methyl)sulfane,
4-fluoro-2-methylsulfanyl-1-nitro-benzene,
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| Complexity | 173 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 187.01g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 187.188g/mol |
| Monoisotopic Mass | 187.01g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 71.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.2 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number