3,4-Dinitrobenzoic Acid - ≥98%(T) , CAS No.528-45-0

CAS: 528-45-0 Cat. No.: D133473 Formula: C₇H₄N₂O₆ Molecular Weight: 212.12 Beilstein Registry Number: 9(4)1242 EC Number: 208-433-9

GRADE & PURITY ≥98%(T)

Synonyms

AC-26045 | Benzoic acid, 3,4-dinitro- | BRN 2055333 | EINECS 208-433-9 | STR05213 | 3,4-DINITROBENZOIC ACID [MI] | DTXSID1060180 | Q27236926 | AKOS015889640 | SY002679 | MLS002693298 | NSC60713 | NSC-60713 | SCHEMBL504055 | InChI=1/C7H4N2O6/c10-7(11)4-1-2

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AC-26045 | Benzoic acid, 3,4-dinitro- | BRN 2055333 | EINECS 208-433-9 | STR05213 | 3,4-DINITROBENZOIC ACID [MI] | DTXSID1060180 | Q27236926 | AKOS015889640 | SY002679 | MLS002693298 | NSC60713 | NSC-60713 | SCHEMBL504055 | InChI=1/C7H4N2O6/c10-7(11)4-1-2

Specifications & Purity

≥98%(T)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(T)

Names and Identifiers

• Pubchem Sid: 504751991
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751991
• Canonical Smiles: C1=CC(=C(C=C1C(=O)O)[N+](=O)[O-])[N+](=O)[O-]
• IUPAC Name: 3,4-dinitrobenzoic acid
• InChIKey: OMVRRHJJQILIJX-UHFFFAOYSA-N
• INCHI: 1S/C7H4N2O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H,(H,10,11)
• Isomeric SMILES: C1=CC(=C(C=C1C(=O)O)[N+](=O)[O-])[N+](=O)[O-]
• RTECS: DG9140650
• Molecular Weight: 212.12
• Beilstein: 9(4)1242
• Reaxy-Rn: 2055333
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2055333&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• 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: 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 - Nitroaromatic compound - Benzoyl - Organic nitro compound - C-nitro compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen 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.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)

Discover Target: GLP1R

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CASP6 Tchem Caspase-6 (1213 Activities)

Discover Target: CASP6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HEK293 (82097 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

POLH Tchem DNA polymerase eta (21678 Activities)

Discover Target: POLH

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)

Discover Target: Txnrd1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility in water: Slightly soluble Solubility in other solvents: Freely soluble in alcohol, ether, hot water
• Melt Point(°C): 163-167℃
• Molecular Weight: 212.120 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 212.007 Da
• Monoisotopic Mass: 212.007 Da
• Topological Polar Surface Area: 129.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 293.000
• 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

Frequently Asked Questions

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 528-45-0, the molecular formula is C7H4N2O6, and the molecular weight is 212.12 g/mol. InChIKey OMVRRHJJQILIJX-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.