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5-Methoxy-4-methyl-2-nitrobenzoic acid - ≥97% , CAS No.857599-32-7
AVAILABLE TO ORDER
GRADE & PURITY ≥97%
Storage
Room temperature
Shipped In
Normal
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Why this grade
≥97% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Storage & shipping
Room temperature Ships Normal Check lot-specific COA for exact specifications.
Quality documents
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Literature proof
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Specifications
Specifications & Purity
≥97%
Storage
Room temperature
Shipped In
Normal
Purity
≥97%
Names and Identifiers
| Canonical Smiles | CC1=CC(=C(C=C1OC)C(=O)O)[N+](=O)[O-] |
|---|---|
| IUPAC Name | 5-methoxy-4-methyl-2-nitrobenzoic acid |
| InChIKey | FDHLDEIOCGPPFW-UHFFFAOYSA-N |
| INCHI | 1S/C9H9NO5/c1-5-3-7(10(13)14)6(9(11)12)4-8(5)15-2/h3-4H,1-2H3,(H,11,12) |
| Isomeric SMILES | CC1=CC(=C(C=C1OC)C(=O)O)[N+](=O)[O-] |
| PubChem CID | 68356670 |
| Molecular Weight | 211.17 |
Documentation
📋 Safety Data Sheet (SDS)
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →✅ Certificate of Analysis (COA)
Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →🔬 Specification Sheet
Full quality attributes and acceptance criteria for this grade.
View spec sheet →Advanced Data
3D Structure
Interactive Chemical Structure Model
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemical and Physical Properties
| Molecular Weight | 211.170 g/mol |
|---|---|
| XLogP3 | 1.600 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 2 |
| Exact Mass | 211.048 Da |
| Monoisotopic Mass | 211.048 Da |
| Topological Polar Surface Area | 92.400 Ų |
| Heavy Atom Count | 15 |
| Formal Charge | 0 |
| Complexity | 262.000 |
| 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 |
Solution Calculators
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