| CAS Number | 40176-80-5 |
| Catalog Number | AG00CAFQ(AGN-PC-0JU7EH) |
| Chemical Name | 2-Ethynyl-1,3-benzothiazole |
| IUPAC Name | 2-ethynyl-1,3-benzothiazole |
| InChI | InChI=1S/C9H5NS/c1-2-9-10-7-5-3-4-6-8(7)11-9/h1,3-6H |
| InChI Key | ZLVCPVCGNOKHRF-UHFFFAOYSA-N |
| MDL Number | MFCD08703599 |
| Molecular Formula | C9H5NS |
| Molecular Weight | 159.2077 |
| SMILES | C#CC1=NC2=CC=CC=C2S1 |
| Synonyms | 2-ethynyl-1,3-benzothiazole,
2-ethynylbenzo[d]thiazole,
40176-80-5,
2-ethynylbenzothiazole,
benzothiazole, 2-ethynyl-,
2-ethynyl-benzo[d]thiazole,
AC1LD1AU,
SCHEMBL15874315,
DTXSID20348794,
ZINC11550329,
AKOS006238562,
RP22285,
F2167-5012,
InChI=1/C9H5NS/c1-2-9-10-7-5-3-4-6-8(7)11-9/h1,3-6,
Benzothiazole, 2-ethynyl- (9CI),
CID640710,
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| Complexity | 193 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 159.014g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 159.206g/mol |
| Monoisotopic Mass | 159.014g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 41.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.9 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number