Methyl 5-bromo-2-chloro-3-methoxybenzoate
Product Specifications
- CAS
- 697762-67-7
- MF
- C9H8BrClO3
- Appearance
- off-white solid
- Synonym(s)
- Methyl 5-bromo-2-chloro-3-methoxybenzoate; 5-Bromo-2-chloro-3-methoxy-benzoic acid methyl ester; Benzoic acid, 5-bromo-2-chloro-3-methoxy-, methyl ester
- Shipping
- ambient temperature
- Storage
- 2-8°C
CAS 697762-67-7 maps to PubChem CID 58801718, titled Methyl 5-bromo-2-chloro-3-methoxybenzoate. Its formula is C9H8BrClO3, with SMILES COC1=CC(=CC(=C1Cl)C(=O)OC)Br and InChIKey IEMDCTKBMXAVHF-UHFFFAOYSA-N. PubChem also lists “methyl 2-chloro-3-methoxy-5-bromobenzoate,” verifying that the former substituent order names this same record.
The benzoate carbonyl defines ring position 1. Chlorine is attached at position 2, methoxy at position 3, and bromine at position 5. A methyl group completes the carboxylate ester, while another methyl belongs to methoxy; the aromatic ring, carbonyl carbon, and those two methyl carbons total nine in C9H8BrClO3. One oxygen is carbonyl-bound, one joins the ester methyl, and one joins the ring methoxy group. The PubChem structure is a single neutral component with no encoded stereochemistry. Naming conventions can list substituents alphabetically, but changing their written sequence leaves the 2, 3, and 5 locants and bonds unchanged.
In an Rlavie inquiry, cite CAS 697762-67-7, CID 58801718, and all three ring locants. Add the requested quantity plus request-specific information needed to identify the entry. If submitting a MOL or SDF structure file, compare both halogens, the methoxy bond, and methyl ester with the official SMILES. InChIKey IEMDCTKBMXAVHF-UHFFFAOYSA-N is a final exact checkpoint. This identifier set separates the message from benzoates with reordered substitution positions despite similar names and formulas.