| CAS Number | 887576-01-4 |
| Catalog Number | AG00IFFH(AGN-PC-0WA88S) |
| Chemical Name | 3-Bromo-5-(ethylcarbonyl)-2-methylthiophene |
| IUPAC Name | 1-(4-bromo-5-methylthiophen-2-yl)propan-1-one |
| InChI | InChI=1S/C8H9BrOS/c1-3-7(10)8-4-6(9)5(2)11-8/h4H,3H2,1-2H3 |
| InChI Key | OQIKLCZYSIVMJR-UHFFFAOYSA-N |
| MDL Number | MFCD01860028 |
| Molecular Formula | C8H9BrOS |
| Molecular Weight | 233.1255 |
| SMILES | CCC(=O)c1cc(c(s1)C)Br |
| Synonyms | 3-Bromo-5-(ethylcarbonyl)-2-methylthiophene,
887576-01-4,
1-(4-bromo-5-methylthiophen-2-yl)propan-1-one,
AC1LGCGM,
ZINC334286,
KM3871,
V8713,
C8H9BrOS,
CID818985,
ZINC00334286,
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| Complexity | 160 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 231.956g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 233.123g/mol |
| Monoisotopic Mass | 231.956g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 45.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.2 |
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Certificate of Analysis
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