| CAS Number | 561305-83-7 |
| Catalog Number | AG01BVMP(AGN-PC-0SKJFD) |
| Chemical Name | 2-(4-Bromophenyl)-3-oxo-3-(thiophen-2-yl)propanenitrile |
| IUPAC Name | 2-(4-bromophenyl)-3-oxo-3-thiophen-2-ylpropanenitrile |
| InChI | InChI=1S/C13H8BrNOS/c14-10-5-3-9(4-6-10)11(8-15)13(16)12-2-1-7-17-12/h1-7,11H |
| InChI Key | HQTUQNVFGUYRQA-UHFFFAOYSA-N |
| MDL Number | MFCD04003928 |
| Molecular Formula | C13H8BrNOS |
| Molecular Weight | 306.1777 |
| SMILES | BrC1=CC=C(C(C(C2SC=CC=2)=O)C#N)C=C1 |
| Synonyms | 2-(4-bromophenyl)-3-oxo-3-(thiophen-2-yl)propanenitrile,
561305-83-7,
AC1MSV3B,
AKOS009353718,
(2-Thenoyl)(4-bromophenyl)acetonitrile,
2-(4-bromophenyl)-3-oxo-3-thiophen-2-ylpropanenitrile,
Z2684297655,
CID3540560,
2-thiophenepropanenitrile, a-(4-bromophenyl)-b-oxo-,
2-(4-bromophenyl)-3-oxo-3-thiophen-2-yl-propanenitrile,
|
| Complexity | 330 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 304.951g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 306.177g/mol |
| Monoisotopic Mass | 304.951g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 69.1A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number