| Canonical Smiles | CC1=CC2=C(C=C1)SC(=C2)C(=O)Cl |
|---|---|
| IUPAC Name | 5-methyl-1-benzothiophene-2-carbonyl chloride |
| InChIKey | RSDZRBLRCRNYRU-UHFFFAOYSA-N |
| INCHI | 1S/C10H7ClOS/c1-6-2-3-8-7(4-6)5-9(13-8)10(11)12/h2-5H,1H3 |
| Molecular Weight | 210.68 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Benzothiophenes |
| Subclass | 1-benzothiophenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 1-benzothiophenes |
| Alternative Parents | Thiophene carboxylic acids and derivatives 2,3,5-trisubstituted thiophenes Benzenoids Heteroaromatic compounds Acyl chlorides Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | 1-benzothiophene - 2,3,5-trisubstituted thiophene - Thiophene carboxylic acid or derivatives - Benzenoid - Heteroaromatic compound - Thiophene - Acyl halide - Acyl chloride - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as 1-benzothiophenes. These are aromatic heterocyclic compound containing the Benzo[b]thiophene ring system. |
| External Descriptors | Not available |
| Molecular Weight | 210.680 g/mol |
|---|---|
| XLogP3 | 4.100 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Exact Mass | 209.991 Da |
| Monoisotopic Mass | 209.991 Da |
| Topological Polar Surface Area | 45.300 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 219.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
