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Methyl 2-Methyl-3,5-dinitrobenzoate - ≥97%, high purity , CAS No.52090-24-1

COA

Grade & Purity:

≥97%

Cas Number: 52090-24-1
Molecular Weight: 240.17
MDL number: MFCD00229501
PubChem CID: 3727861
PubChem SID: 488194533

In stock

Item Number

D303879

Grouped product items
SKU	Size	Availability	Price
D303879-1g	1g	8	$110.90
D303879-5g	5g	4	$386.90
D303879-25g	25g	1	$1,545.90

Basic Description

Synonyms	methyl 2-methyl-3,5-dinitrobenzoate \| 52090-24-1 \| 2-Methyl-3,5-dinitro-benzoic acid methyl ester \| MFCD00229501 \| Benzoic acid, 2-methyl-3,5-dinitro-, methyl ester \| methyl 2-methyl-3,5-dinitro-benzoate \| 2-methyl-3,5-dinitrobenzoic acid methyl ester \| SCHEMBL5628047 \|
Specifications & Purity	≥97%
Storage Temp	Room temperature,Desiccated
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Toluenes
      - Level5 Nitrotoluenes
        Level6 Dinitrotoluenes

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Toluenes
Intermediate Tree Nodes	Nitrotoluenes
Direct Parent	Dinitrotoluenes
Alternative Parents	Nitrobenzoic acids and derivatives Benzoic acid esters 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	Dinitrotoluene - Nitrobenzoate - Benzoate ester - Benzoic acid or derivatives - Nitrobenzene - Nitroaromatic compound - Benzoyl - Methyl ester - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Organic salt - Organonitrogen compound - Organooxygen compound - Organic cation - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as dinitrotoluenes. These are organic aromatic compounds containing a benzene that carries a single methyl group and exactly two nitro groups.
External Descriptors	Not available
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. DOI: 10.1186/s13321-016-0174-y

Names and Identifiers

Pubchem Sid	488194533
IUPAC Name	methyl 2-methyl-3,5-dinitrobenzoate
INCHI	InChI=1S/C9H8N2O6/c1-5-7(9(12)17-2)3-6(10(13)14)4-8(5)11(15)16/h3-4H,1-2H3
InChIKey	ISOMVMHVOAAAJX-UHFFFAOYSA-N
Smiles	CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)OC
Isomeric SMILES	CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)OC
Molecular Weight	240.17
Reaxy-Rn	2220096
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2220096&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

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Analytical Chart:

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3 results found

Lot Number	Certificate Type	Date	Item
I2227160	Certificate of Analysis	Jun 22, 2022	D303879
I2227393	Certificate of Analysis	Jun 22, 2022	D303879
I2227162	Certificate of Analysis	Jun 22, 2022	D303879

Chemical and Physical Properties

Molecular Weight	240.170 g/mol
XLogP3	1.800
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Exact Mass	240.038 Da
Monoisotopic Mass	240.038 Da
Topological Polar Surface Area	118.000 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	333.000
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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