| CAS Number | 923759-70-0 |
| Catalog Number | AG01AHMR |
| Chemical Name | 3-chloro-6-(propan-2-yl)-1-benzothiophene-2-carboxylic acid |
| IUPAC Name | 3-chloro-6-propan-2-yl-1-benzothiophene-2-carboxylic acid |
| InChI | InChI=1S/C12H11ClO2S/c1-6(2)7-3-4-8-9(5-7)16-11(10(8)13)12(14)15/h3-6H,1-2H3,(H,14,15) |
| InChI Key | GIZXOXIJEGTACR-UHFFFAOYSA-N |
| MDL Number | MFCD08444917 |
| Molecular Formula | C12H11ClO2S |
| Molecular Weight | 254.7325 |
| SMILES | CC(C1=CC2=C(C(=C(C(O)=O)S2)Cl)C=C1)C |
| Synonyms | 3-chloro-6-(propan-2-yl)-1-benzothiophene-2-carboxylic acid,
3-chloro-6-isopropyl-1-benzothiophene-2-carboxylic acid,
923759-70-0,
AC1Q1OW3,
SCHEMBL9613232,
CTK6A5431,
ZINC20284746,
AKOS015831367,
MCULE-1405190895,
SC-39219,
EN300-75202,
3-chloro-6-isopropylbenzo[b]thiophene-2-carboxylic,
3-chloro-6-isopropylbenzo[b]thiophene-2-carboxylic acid,
Z228588816,
|
| Complexity | 282 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 254.017g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 254.728g/mol |
| Monoisotopic Mass | 254.017g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 65.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number