| CAS Number | 412923-43-4 |
| Catalog Number | AG01A6GQ(AGN-PC-0WOB1L) |
| Chemical Name | 2-Bromo-5-(phenylmethyl)-1,3,4-thiadiazole |
| IUPAC Name | 2-benzyl-5-bromo-1,3,4-thiadiazole |
| InChI | InChI=1S/C9H7BrN2S/c10-9-12-11-8(13-9)6-7-4-2-1-3-5-7/h1-5H,6H2 |
| InChI Key | QOXNROCBRTYLFA-UHFFFAOYSA-N |
| MDL Number | MFCD09965541 |
| Molecular Formula | C9H7BrN2S |
| Molecular Weight | 255.1343 |
| SMILES | BrC=1SC(=NN1)CC1=CC=CC=C1 |
| Synonyms | 2-benzyl-5-bromo-1,3,4-thiadiazole,
412923-43-4,
ZINC11920184,
AKOS012690105,
NE29318,
F2169-0004,
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| Complexity | 162 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 253.951g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 255.133g/mol |
| Monoisotopic Mass | 253.951g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 54A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.3 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number