| CAS Number | 37839-44-4 |
| Catalog Number | AG01C2LP(AGN-PC-0JWKH0) |
| Chemical Name | 2-(1,2-benzothiazol-3-yl)acetonitrile |
| IUPAC Name | 2-(1,2-benzothiazol-3-yl)acetonitrile |
| InChI | InChI=1S/C9H6N2S/c10-6-5-8-7-3-1-2-4-9(7)12-11-8/h1-4H,5H2 |
| InChI Key | ABFZQFLAPMDSLN-UHFFFAOYSA-N |
| MDL Number | MFCD01830324 |
| Molecular Formula | C9H6N2S |
| Molecular Weight | 174.2223 |
| SMILES | N#CCC1C2=C(C=CC=C2)SN=1 |
| Synonyms | 2-(1,2-benzothiazol-3-yl)acetonitrile,
37839-44-4,
1,2-benzisothiazol-3-ylacetonitrile,
1,2-Benzisothiazole-3-acetonitrile,
AC1LGID4,
SCHEMBL7457162,
CTK7C9894,
ZINC339021,
SBB088937,
AKOS006279339,
2-benzo[d]isothiazol-3-ylethanenitrile,
AA-516/30012055,
Z2469606582,
CID821891,
ZINC00339021,
|
| Complexity | 208 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 174.025g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 174.221g/mol |
| Monoisotopic Mass | 174.025g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 64.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number