| CAS Number | 70013-40-0 |
| Catalog Number | AG00FC6H |
| Chemical Name | 1-[5-(2-Nitrophenyl)thien-2-yl]ethanone |
| IUPAC Name | 1-[5-(2-nitrophenyl)thiophen-2-yl]ethanone |
| InChI | InChI=1S/C12H9NO3S/c1-8(14)11-6-7-12(17-11)9-4-2-3-5-10(9)13(15)16/h2-7H,1H3 |
| InChI Key | LOTZHTNRBWCOJB-UHFFFAOYSA-N |
| MDL Number | MFCD06655431 |
| Molecular Formula | C12H9NO3S |
| Molecular Weight | 247.2698 |
| SMILES | CC(C1=CC=C(C2=CC=CC=C2[N+]([O-])=O)S1)=O |
| Synonyms | 1-[5-(2-nitrophenyl)thien-2-yl]ethanone,
70013-40-0,
1-[5-(2-nitrophenyl)thiophen-2-yl]ethan-1-one,
1-(5-(2-Nitrophenyl)thiophen-2-yl)ethanone,
1-[5-(2-nitrophenyl)thiophen-2-yl]ethanone,
AC1M9LEH,
AC1Q1JUT,
CTK5I3893,
ZINC3440625,
AKOS027427108,
MCULE-3880841173,
NE27159,
EN300-12692,
AB00734736-01,
J-504121,
Z85934103,
ZINC03440625,
CID2560595,
|
| Complexity | 315 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 247.03g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 247.268g/mol |
| Monoisotopic Mass | 247.03g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 91.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number