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· · COA & SDS available for every product · Same-day shipping on in-stock items Methyl 2-nitro-3,4,5-trimethoxybenzoate - ≥98% , CAS No.5081-42-5
Synonyms
4-Phenyl-1H-pyrazol-3-ylamine | Methyl 3,5-trimethoxy-2-nitrobenzoate | Opera_ID_1985 | STK526475 | EN300-127813 | HMS2780G08 | Methyl 2-nitro-3,4,5-trimethoxybenzoate, 98% | MFCD00002876 | Methyl 3,4,5-trimethoxy-2-nitrobenzoate | p-(Chlorophenyl)acetone
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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
4-Phenyl-1H-pyrazol-3-ylamine | Methyl 3, 5-trimethoxy-2-nitrobenzoate | Opera_ID_1985 | STK526475 | EN300-127813 | HMS2780G08 | Methyl 2-nitro-3, 4, 5-trimethoxybenzoate, 98% | MFCD00002876 | Methyl 3, 4, 5-trimethoxy-2-nitrobenzoate | p-(Chlorophenyl)acetone
Specifications & Purity
≥98%
Names and Identifiers Canonical Smiles COC1=C(C(=C(C(=C1)C(=O)OC)[N+](=O)[O-])OC)OC IUPAC Name methyl 3,4,5-trimethoxy-2-nitrobenzoate InChIKey HCEIEWYPDCDNNU-UHFFFAOYSA-N INCHI 1S/C11H13NO7/c1-16-7-5-6(11(13)19-4)8(12(14)15)10(18-3)9(7)17-2/h5H,1-4H3 Isomeric SMILES COC1=C(C(=C(C(=C1)C(=O)OC)[N+](=O)[O-])OC)OC WGK Germany 3 Molecular Weight 271.22 Reaxy-Rn 2702653 Reaxys-RN_link_address https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2702653&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 Gallic acid and derivatives P-methoxybenzoic acids and derivatives Nitrophenyl ethers M-methoxybenzoic acids and derivatives Benzoic acid esters Methoxyanilines Phenoxy compounds Anisoles Nitroaromatic compounds Methoxybenzenes Benzoyl derivatives Alkyl aryl ethers Methyl esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds Molecular Framework Aromatic homomonocyclic compounds Substituents Gallic acid or derivatives - Nitrobenzoate - M-methoxybenzoic acid or derivatives - P-methoxybenzoic acid or derivatives - Nitrophenyl ether - Benzoate ester - Methoxyaniline - Nitrobenzene - Nitroaromatic compound - Benzoyl - Methoxybenzene - Phenol ether - Anisole - Phenoxy compound - Alkyl aryl ether - Methyl ester - Organic nitro compound - Carboxylic acid ester - C-nitro compound - Carboxylic acid derivative - Organic 1,3-dipolar compound - Ether - Propargyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - 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 Associated Targets(Human) Mechanisms of Action Certificates（CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Melt Point(°C) 67-69 °C Molecular Weight 271.220 g/mol XLogP3 1.500 Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 7 Rotatable Bond Count 5 Exact Mass 271.069 Da Monoisotopic Mass 271.069 Da Topological Polar Surface Area 99.800 Ų Heavy Atom Count 19 Formal Charge 0 Complexity 329.000 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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