| CAS Number | 113589-56-3 |
| Catalog Number | AG019SBV(AGN-PC-000HHG) |
| Chemical Name | 4-Bromo-3-methoxy-5-methylthiophene-2-carboxylic acid |
| IUPAC Name | 4-bromo-3-methoxy-5-methylthiophene-2-carboxylic acid |
| InChI | InChI=1S/C7H7BrO3S/c1-3-4(8)5(11-2)6(12-3)7(9)10/h1-2H3,(H,9,10) |
| InChI Key | MCZWVUIOGURPRA-UHFFFAOYSA-N |
| MDL Number | MFCD20502025 |
| Molecular Formula | C7H7BrO3S |
| Molecular Weight | 251.0977 |
| SMILES | BrC=1C(=C(SC1C)C(=O)O)OC |
| Synonyms | 4-bromo-3-methoxy-5-methylthiophene-2-carboxylic acid,
113589-56-3,
4-bromo-2-carboxy-3-methoxy-5-methylthiophene,
SCHEMBL1760858,
ZINC34238068,
AKOS022664520,
MCULE-3969602450,
NE16645,
EN300-93064,
Z1267881762,
|
| Complexity | 188 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 249.93g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 251.094g/mol |
| Monoisotopic Mass | 249.93g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 74.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number