| CAS Number | 735342-48-0 |
| Catalog Number | AG01ELU0 |
| Chemical Name | 2-(1,3-benzothiazol-2-yl)-4-chloro-3-methylbut-2-enenitrile |
| IUPAC Name | (E)-2-(1,3-benzothiazol-2-yl)-4-chloro-3-methylbut-2-enenitrile |
| InChI | InChI=1S/C12H9ClN2S/c1-8(6-13)9(7-14)12-15-10-4-2-3-5-11(10)16-12/h2-5H,6H2,1H3/b9-8+ |
| InChI Key | RMMQZJVCETZXHO-CMDGGOBGSA-N |
| MDL Number | MFCD04615252 |
| Molecular Formula | C12H9ClN2S |
| Molecular Weight | 248.7313 |
| SMILES | CC(CCl)=C(C1SC2=C(C=CC=C2)N=1)C#N |
| Synonyms | 2-(1,3-benzothiazol-2-yl)-4-chloro-3-methylbut-2-enenitrile,
(2E)-2-(1,3-benzothiazol-2-yl)-4-chloro-3-methylbut-2-enenitrile,
EN300-08489,
735342-48-0,
AC1M7N39,
AC1Q2A24,
ZINC3353343,
AKOS000116794,
NE28701,
SR-01000045776,
SR-01000045776-1,
(E)-2-(1,3-benzothiazol-2-yl)-4-chloro-3-methylbut-2-enenitrile,
ZINC03353343,
CID2470491,
|
| Complexity | 344 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 248.017g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 248.728g/mol |
| Monoisotopic Mass | 248.017g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 64.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number