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Dimethyl nitroterephthalate - ≥97.0%, high purity , CAS No.5292-45-5

COA

Grade & Purity:

≥97%

Cas Number: 5292-45-5
Molecular Weight: 239.18
Beilstein Registry Number: 9826
MDL number: MFCD00008422
PubChem CID: 21364
PubChem SID: 488182683

In stock

Item Number

D135958

Grouped product items
SKU	Size	Availability	Price
D135958-25g	25g	Available within 4-8 weeks(?) Items will be manufactured post-order and can take 4-8 weeks. Thank you for your patience!	$24.90
D135958-50g	50g	2	$37.90
D135958-100g	100g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$58.90
D135958-250g	250g	1	$112.90

View related series

Carboxylate (915) Non heterocyclic block (8163)

Basic Description

Synonyms	DTXSID5022223 \| DIMETHYL 2-NITRO-1,4-BENZENEDICARBOXYLATE \| dimethyl 1-nitrobenzene-2,5-dicarboxylate \| 1,4-Benzenedicarboxylic acid, 2-nitro-, dimethyl ester \| Dimethyl2-nitroterephthalate \| NSC5056 \| NSC-5056 \| SCHEMBL559830 \| 59QLU09DZ4 \| EC 226-134-1
Specifications & Purity	≥97%
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Benzoic acids and derivatives
      - Level5 Phthalic acid and derivatives
        Level6 Phthalate esters
        Level7 p-Phthalate esters

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzoic acids and derivatives
Intermediate Tree Nodes	Phthalic acid and derivatives - Phthalate esters
Direct Parent	p-Phthalate esters
Alternative Parents	P-phthalic acid and derivatives Nitrobenzoic acids and derivatives Benzoic acid esters Nitrobenzenes Nitroaromatic compounds Benzoyl derivatives Dicarboxylic acids and derivatives Methyl esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Para-phthalic acid ester - Nitrobenzoate - Para_phthalic_acid - Benzoate ester - Nitrobenzene - Nitroaromatic compound - Benzoyl - Dicarboxylic acid or derivatives - Methyl ester - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Organic oxoazanium - Carboxylic acid derivative - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as p-phthalate esters. These are ester derivatives of p-phthalic acids, which are based on a benzene 1,4-dicarboxylic acid skeleton.
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	488182683
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/488182683
IUPAC Name	dimethyl 2-nitrobenzene-1,4-dicarboxylate
INCHI	InChI=1S/C10H9NO6/c1-16-9(12)6-3-4-7(10(13)17-2)8(5-6)11(14)15/h3-5H,1-2H3
InChIKey	PAYWCKGMOYQZAW-UHFFFAOYSA-N
Smiles	COC(=O)C1=CC(=C(C=C1)C(=O)OC)[N+](=O)[O-]
Isomeric SMILES	COC(=O)C1=CC(=C(C=C1)C(=O)OC)[N+](=O)[O-]
Molecular Weight	239.18
Beilstein	9826
Reaxy-Rn	1993064
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1993064&ln=

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

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

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8 results found

Lot Number	Certificate Type	Date	Item
A2331797	Certificate of Analysis	Nov 18, 2024	D135958
A2331726	Certificate of Analysis	Nov 18, 2024	D135958
A2331770	Certificate of Analysis	Nov 07, 2024	D135958
A2331768	Certificate of Analysis	Nov 07, 2024	D135958
A2331769	Certificate of Analysis	Nov 08, 2022	D135958
B2421015	Certificate of Analysis	Nov 08, 2022	D135958
A2331742	Certificate of Analysis	Nov 08, 2022	D135958
A2331584	Certificate of Analysis	Nov 08, 2022	D135958

Chemical and Physical Properties

Boil Point(°C)	381℃
Melt Point(°C)	75 °C
Molecular Weight	239.180 g/mol
XLogP3	1.600
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	239.043 Da
Monoisotopic Mass	239.043 Da
Topological Polar Surface Area	98.400 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	323.000
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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