| CAS Number | 1951439-53-4 |
| Catalog Number | AG00I367(AGN-PC-0WQZ8F) |
| Chemical Name | 4-Bromo-3-cyanothiophene-2-carboxylic acid |
| IUPAC Name | 4-bromo-3-cyanothiophene-2-carboxylic acid |
| InChI | InChI=1S/C6H2BrNO2S/c7-4-2-11-5(6(9)10)3(4)1-8/h2H,(H,9,10) |
| InChI Key | AKEKHJAUYBFGBP-UHFFFAOYSA-N |
| MDL Number | MFCD30182384 |
| Molecular Formula | C6H2BrNO2S |
| Molecular Weight | 232.0546 |
| SMILES | N#Cc1c(Br)csc1C(=O)O |
| Synonyms | 4-Bromo-3-cyanothiophene-2-carboxylic acid,
1951439-53-4,
|
| Complexity | 224 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 230.899g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 232.051g/mol |
| Monoisotopic Mass | 230.899g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 89.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.9 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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