| CAS Number | 683274-54-6 |
| Catalog Number | AG00FE3M(AGN-PC-0KKNJC) |
| Chemical Name | Methyl 3-iodobenzo[b]thiophene-2-carboxylate |
| IUPAC Name | methyl 3-iodo-1-benzothiophene-2-carboxylate |
| InChI | InChI=1S/C10H7IO2S/c1-13-10(12)9-8(11)6-4-2-3-5-7(6)14-9/h2-5H,1H3 |
| InChI Key | ONAZJXBGWCWHPN-UHFFFAOYSA-N |
| MDL Number | MFCD03407382 |
| Molecular Formula | C10H7IO2S |
| Molecular Weight | 318.1309 |
| SMILES | C1(C(OC)=O)=C(I)C2C(=CC=CC=2)S1 |
| Synonyms | Methyl 3-iodobenzo[b]thiophene-2-carboxylate,
683274-54-6,
AC1MC1DY,
CTK6J1522,
ZINC2513531,
8091AE,
AKOS024388210,
FS-5117,
MCULE-6812614752,
ST51041825,
methyl 3-iodo-1-benzothiophene-2-carboxylate,
C10H7IO2S,
ZINC02513531,
CID2759868,
|
| Complexity | 234 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 317.921g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 318.128g/mol |
| Monoisotopic Mass | 317.921g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 54.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number