| CAS Number | 797036-00-1 |
| Catalog Number | AG01BD44(AGN-PC-03CMFL) |
| Chemical Name | 2-(4-Aminobenzenesulfonyl)acetonitrile |
| IUPAC Name | 2-(4-aminophenyl)sulfonylacetonitrile |
| InChI | InChI=1S/C8H8N2O2S/c9-5-6-13(11,12)8-3-1-7(10)2-4-8/h1-4H,6,10H2 |
| InChI Key | CRBXIHDJWSZJIB-UHFFFAOYSA-N |
| MDL Number | MFCD14643847 |
| Molecular Formula | C8H8N2O2S |
| Molecular Weight | 196.2263 |
| SMILES | NC1=CC=C(S(CC#N)(=O)=O)C=C1 |
| Synonyms | 2-(4-aminobenzenesulfonyl)acetonitrile,
797036-00-1,
SCHEMBL5745307,
ZINC42193107,
AKOS010627244,
FCH5275366,
NE15811,
BBV-32795227,
EN300-175441,
|
| Complexity | 301 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 196.031g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 196.224g/mol |
| Monoisotopic Mass | 196.031g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 92.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number