| CAS Number | 207400-12-2 |
| Catalog Number | AG00BLVR(AGN-PC-0QWHBD) |
| Chemical Name | 2-(6-ethoxy-1,3-benzothiazol-2-yl)acetonitrile |
| IUPAC Name | 2-(6-ethoxy-1,3-benzothiazol-2-yl)acetonitrile |
| InChI | InChI=1S/C11H10N2OS/c1-2-14-8-3-4-9-10(7-8)15-11(13-9)5-6-12/h3-4,7H,2,5H2,1H3 |
| InChI Key | LIFUNHGTZYPDGD-UHFFFAOYSA-N |
| MDL Number | MFCD14584942 |
| Molecular Formula | C11H10N2OS |
| Molecular Weight | 218.2749 |
| SMILES | CCOC1=CC2=C(N=C(S2)CC#N)C=C1 |
| Synonyms | (6-ethoxy-1,3-benzothiazol-2-yl)acetonitrile,
207400-12-2,
SCHEMBL11341140,
DTXSID20634361,
ZINC42384904,
AKOS015957540,
MCULE-9011098940,
EN300-235072,
L-2459,
2-(6-ethoxy-1,3-benzothiazol-2-yl)acetonitrile,
F9995-0267,
2-Benzothiazoleacetonitrile, 6-ethoxy- (9CI),
|
| Complexity | 263 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 218.051g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 218.274g/mol |
| Monoisotopic Mass | 218.051g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 74.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.4 |
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Certificate of Analysis
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