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· · COA & SDS available for every product · Same-day shipping on in-stock items 5-Methyl-2-nitrobenzoic Acid Methyl Ester - ≥98% , CAS No.20587-30-8
Synonyms
SCHEMBL145815 | 6-Nitro-m-toluic Acid Methyl Ester | BCP24481 | DTXSID40391368 | FT-0769228 | PS-3981 | MFCD00157275 | M2544 | 5-methyl-2-nitrobenzoic acid methyl ester | 5-Methyl-2-nitro-benzoic acid methyl ester | A930329 | Benzoic acid, 5-methyl-2-nitr
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Why this grade ≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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Storage & shipping Room temperature Ships Normal Check lot-specific COA for exact specifications.
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Quality documents SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
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Literature proof Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Specifications Synonyms
SCHEMBL145815 | 6-Nitro-m-toluic Acid Methyl Ester | BCP24481 | DTXSID40391368 | FT-0769228 | PS-3981 | MFCD00157275 | M2544 | 5-methyl-2-nitrobenzoic acid methyl ester | 5-Methyl-2-nitro-benzoic acid methyl ester | A930329 | Benzoic acid, 5-methyl-2-nitr
Specifications & Purity
≥98%
Names and Identifiers Pubchem Sid 488194356 Pubchem Sid Url https://pubchem.ncbi.nlm.nih.gov/substance/488194356 Canonical Smiles CC1=CC(=C(C=C1)[N+](=O)[O-])C(=O)OC IUPAC Name methyl 5-methyl-2-nitrobenzoate InChIKey KFOICDVZQKFCGM-UHFFFAOYSA-N INCHI 1S/C9H9NO4/c1-6-3-4-8(10(12)13)7(5-6)9(11)14-2/h3-5H,1-2H3 Isomeric SMILES CC1=CC(=C(C=C1)[N+](=O)[O-])C(=O)OC Molecular Weight 195.17 Reaxy-Rn 3275725 Reaxys-RN_link_address https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3275725&ln=
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 → 📊 Datasheet Quick-reference summary of product specifications and applications.
View datasheet → 🔬 Specification Sheet Full quality attributes and acceptance criteria for this grade.
View spec sheet →
Advanced Data Taxonomic Classification Kingdom Organic compounds Superclass Benzenoids Class Benzene and substituted derivatives Subclass Benzoic acids and derivatives Intermediate Tree Nodes Not available Direct Parent Nitrobenzoic acids and derivatives Alternative Parents Benzoic acid esters Nitrotoluenes Nitrobenzenes Nitroaromatic compounds Benzoyl derivatives Methyl esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organooxygen compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations Molecular Framework Aromatic homomonocyclic compounds Substituents Nitrobenzoate - Benzoate ester - Nitrobenzene - Nitrotoluene - Benzoyl - Nitroaromatic compound - Toluene - Methyl ester - Organic nitro compound - Carboxylic acid ester - C-nitro compound - Carboxylic acid derivative - Organic 1,3-dipolar compound - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Hydrocarbon derivative - Organic oxide - Organic salt - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Organic cation - Aromatic homomonocyclic compound Description This compound belongs to the class of organic compounds known as nitrobenzoic acids and derivatives. These are compounds containing a nitrobenzoic acid moiety, which consists of a benzene ring bearing both a carboxylic acid group and a nitro group on two different ring carbon atoms. External Descriptors Not available Data sources 1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
3D Structure Certificates（CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Solubility Soluble in Methanol Melt Point(°C) 80 °C Molecular Weight 195.170 g/mol XLogP3 2.000 Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 4 Rotatable Bond Count 2 Exact Mass 195.053 Da Monoisotopic Mass 195.053 Da Topological Polar Surface Area 72.100 Ų Heavy Atom Count 14 Formal Charge 0 Complexity 235.000 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
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