| CAS Number | 82788-31-6 |
| Catalog Number | AG01ALT1 |
| Chemical Name | 5-Bromo-3-methyl-1-benzothiophene-2-carboxylic acid |
| IUPAC Name | 5-bromo-3-methyl-1-benzothiophene-2-carboxylic acid |
| InChI | InChI=1S/C10H7BrO2S/c1-5-7-4-6(11)2-3-8(7)14-9(5)10(12)13/h2-4H,1H3,(H,12,13) |
| InChI Key | ZVWGMFUNKWVSTR-UHFFFAOYSA-N |
| MDL Number | MFCD11642575 |
| Molecular Formula | C10H7BrO2S |
| Molecular Weight | 271.1304 |
| SMILES | CC1C2=C(C=CC(=C2)Br)SC=1C(O)=O |
| Synonyms | 5-bromo-3-methyl-1-benzothiophene-2-carboxylic acid,
82788-31-6,
SCHEMBL2896475,
ZVWGMFUNKWVSTR-UHFFFAOYSA-N,
ZINC37381668,
AKOS009375182,
5-bromo-3-methylbenzo[b]thiophene-2-carboxylic acid,
Z2217033036,
|
| Complexity | 246 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 269.935g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 271.128g/mol |
| Monoisotopic Mass | 269.935g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 65.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number