| CAS Number | 1525433-40-2 |
| Catalog Number | AG01C5SH |
| Chemical Name | 2-nitro-3-(phenylsulfanyl)aniline |
| IUPAC Name | 2-nitro-3-phenylsulfanylaniline |
| InChI | InChI=1S/C12H10N2O2S/c13-10-7-4-8-11(12(10)14(15)16)17-9-5-2-1-3-6-9/h1-8H,13H2 |
| InChI Key | JDFGCWQJPMUGEK-UHFFFAOYSA-N |
| MDL Number | MFCD23020623 |
| Molecular Formula | C12H10N2O2S |
| Molecular Weight | 246.285 |
| SMILES | NC1=C([N+]([O-])=O)C(SC2=CC=CC=C2)=CC=C1 |
| Synonyms | 2-nitro-3-(phenylsulfanyl)aniline,
1525433-40-2,
AKOS019457150,
ZINC150007381,
Z2465620105,
|
| Complexity | 264 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 246.046g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 246.284g/mol |
| Monoisotopic Mass | 246.046g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 97.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number