| CAS Number | 1379369-55-7 |
| Catalog Number | AG01AP1B |
| Chemical Name | 3-Bromo-1-Benzothiophene-5-Carboxylic Acid |
| IUPAC Name | 3-bromo-1-benzothiophene-5-carboxylic acid |
| InChI | InChI=1S/C9H5BrO2S/c10-7-4-13-8-2-1-5(9(11)12)3-6(7)8/h1-4H,(H,11,12) |
| InChI Key | FMWRIAILPXDZOF-UHFFFAOYSA-N |
| MDL Number | MFCD20527694 |
| Molecular Formula | C9H5BrO2S |
| Molecular Weight | 257.1038 |
| SMILES | BrC=1C2=C(SC1)C=CC(=C2)C(=O)O |
| Synonyms | 1379369-55-7,
3-bromo-1-benzothiophene-5-carboxylic acid,
SCHEMBL2900552,
AKOS023789915,
ZINC168765774,
FT-0705560,
Benzo[b]thiophene-5-carboxylic acid, 3-bromo-,
3-bromoBenzo[b]thiophene-5-carboxylic acid,
|
| Complexity | 222 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 255.919g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 257.101g/mol |
| Monoisotopic Mass | 255.919g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 65.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number