| CAS Number | 157764-05-1 |
| Catalog Number | AG00AV1J(AGN-PC-07A99Z) |
| Chemical Name | 2-(5-Fluorobenzo[d]thiazol-2-yl)acetonitrile |
| IUPAC Name | 2-(5-fluoro-1,3-benzothiazol-2-yl)acetonitrile |
| InChI | InChI=1S/C9H5FN2S/c10-6-1-2-8-7(5-6)12-9(13-8)3-4-11/h1-2,5H,3H2 |
| InChI Key | XENWBWWEEDAWOZ-UHFFFAOYSA-N |
| MDL Number | MFCD17182075 |
| Molecular Formula | C9H5FN2S |
| Molecular Weight | 192.2128 |
| SMILES | FC1=CC2=C(SC(=N2)CC#N)C=C1 |
| Synonyms | 2-(5-fluoro-1,3-benzothiazol-2-yl)acetonitrile,
157764-05-1,
2-(5-Fluorobenzo[d]thiazol-2-yl)acetonitrile,
AC1Q4N1X,
SCHEMBL18286037,
ZINC45236791,
AKOS022700257,
2-Benzothiazoleacetonitrile, 5-fluoro-,
NE53258,
2-Benzothiazoleacetonitrile,5-fluoro-(9CI),
EN300-71440,
2-Benzothiazoleacetonitrile, 5-fluoro- (9CI),
|
| Complexity | 237 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 192.016g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 192.211g/mol |
| Monoisotopic Mass | 192.016g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 64.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.2 |
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Certificate of Analysis
Lot Number