(5-Chloro-6-methyl-1-benzofuran-3-yl)acetic acid
Product Specifications
- CAS
- 879475-90-8
- MF
- C11H9ClO3
- Appearance
- off-white solid
- Synonym(s)
- 2-(5-chloro-6-methyl-1-benzofuran-3-yl)acetic acid; 3-Benzofuranacetic acid, 5-chloro-6-methyl-
- Shipping
- ambient temperature
- Storage
- 2-8°C
CAS 879475-90-8 identifies (5-Chloro-6-methyl-1-benzofuran-3-yl)acetic acid, which has molecular formula C11H9ClO3 and molecular weight 224.64. PubChem resolves the number to one entry, CID 4736820. Its verified connectivity is SMILES CC1=CC2=C(C=C1Cl)C(=CO2)CC(=O)O, and the corresponding InChIKey is LJUUKSDHSFDRBS-UHFFFAOYSA-N. No disconnected counterion appears in the official structure.
Benzofuran is a fused aromatic system containing one oxygen in its five-membered ring. The acetic acid side chain is attached through its methylene carbon at benzofuran position 3. Chlorine occupies position 5 and methyl occupies neighboring position 6 on the benzenoid portion. The three oxygen atoms comprise the benzofuran oxygen and the two carboxylic acid oxygens. This exact 3-side-chain, 5-chloro, 6-methyl pattern is encoded in the SMILES; relocating any one group would create a different isomer even if much of the name remained similar.
A Rlavie inquiry should include the complete locanted name, CAS 879475-90-8, requested quantity, and a MOL or SDF file. The submitted graph can be checked against PubChem CID 4736820, the stated SMILES, and InChIKey LJUUKSDHSFDRBS-UHFFFAOYSA-N before request-specific information is reviewed. Keeping “acetic acid” tied to the benzofuran-3-yl group prevents confusion with a carboxyl group bonded directly to the fused ring. The chlorine and methyl locants should also remain explicit, because formula C11H9ClO3 alone does not encode their neighboring positions.