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· · COA & SDS available for every product · Same-day shipping on in-stock items 2-Methyl-6-nitrobenzoic Acid - ≥98% , CAS No.13506-76-8
Synonyms
EINECS 236-833-3 | Tox21_200201 | 2-methyl-6-nitrobenzoicacid | NCGC00257755-01 | cid_16097 | STL557480 | AKOS001309987 | CL8056 | DTXSID7025639 | NCGC00091581-01 | BBL103670 | HMS3039A14 | J-510027 | Q27281578 | UNII-JM85Y56DX1 | BDBM74245 | FT-0612995 |
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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
EINECS 236-833-3 | Tox21_200201 | 2-methyl-6-nitrobenzoicacid | NCGC00257755-01 | cid_16097 | STL557480 | AKOS001309987 | CL8056 | DTXSID7025639 | NCGC00091581-01 | BBL103670 | HMS3039A14 | J-510027 | Q27281578 | UNII-JM85Y56DX1 | BDBM74245 | FT-0612995 |
Specifications & Purity
≥98%
Names and Identifiers Pubchem Sid 504752732 Pubchem Sid Url https://pubchem.ncbi.nlm.nih.gov/substance/504752732 Canonical Smiles CC1=C(C(=CC=C1)[N+](=O)[O-])C(=O)O IUPAC Name 2-methyl-6-nitrobenzoic acid InChIKey CCXSGQZMYLXTOI-UHFFFAOYSA-N INCHI 1S/C8H7NO4/c1-5-3-2-4-6(9(12)13)7(5)8(10)11/h2-4H,1H3,(H,10,11) Isomeric SMILES CC1=C(C(=CC=C1)[N+](=O)[O-])C(=O)O WGK Germany 3 UN Number 2811 Packing Group I Molecular Weight 181.15 Beilstein 2050800 Reaxy-Rn 2050804 Reaxys-RN_link_address https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2050804&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 Nitrotoluenes Nitrobenzenes Benzoic acids Nitroaromatic compounds Benzoyl derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Molecular Framework Aromatic homomonocyclic compounds Substituents Nitrobenzoate - Benzoic acid - Nitrobenzene - Nitrotoluene - Nitroaromatic compound - Benzoyl - Toluene - C-nitro compound - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic 1,3-dipolar compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen 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) Associated Targets(non-human) Mechanisms of Action Certificates（CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Melt Point(°C) 153-157°C Molecular Weight 181.150 g/mol XLogP3 0.800 Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 4 Rotatable Bond Count 1 Exact Mass 181.038 Da Monoisotopic Mass 181.038 Da Topological Polar Surface Area 83.100 Ų Heavy Atom Count 13 Formal Charge 0 Complexity 223.000 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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