GRADE & PURITY ≥98%(HPLC)

Synonyms

Acetic acid,4-dinitrophenyl)-, ethyl ester | 3-09-00-03315 (Beilstein Handbook Reference) | Ethyl-bis(2,4-dinitrophenyl)acetate | MFCD00051351 | EINECS 227-415-1 | Benzeneacetic acid, alpha-(2,4-dinitrophenyl)-2,4-dinitro-, ethyl ester | BIS(2,4-DINITROPH

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Acetic acid, 4-dinitrophenyl)-, ethyl ester | 3-09-00-03315 (Beilstein Handbook Reference) | Ethyl-bis(2, 4-dinitrophenyl)acetate | MFCD00051351 | EINECS 227-415-1 | Benzeneacetic acid, alpha-(2, 4-dinitrophenyl)-2, 4-dinitro-, ethyl ester | BIS(2, 4-DINITROPH

Specifications & Purity

≥98%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 488182737
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182737
• Canonical Smiles: CCOC(=O)C(C1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-])C2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
• IUPAC Name: ethyl 2,2-bis(2,4-dinitrophenyl)acetate
• InChIKey: CMVIALRRHVVWIW-UHFFFAOYSA-N
• INCHI: 1S/C16H12N4O10/c1-2-30-16(21)15(11-5-3-9(17(22)23)7-13(11)19(26)27)12-6-4-10(18(24)25)8-14(12)20(28)29/h3-8,15H,2H2,1H3
• Isomeric SMILES: CCOC(=O)C(C1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-])C2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
• RTECS: AF5650000
• Molecular Weight: 420.29
• Reaxy-Rn: 2493327
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2493327&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Nitrobenzenes Nitroaromatic compounds Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylmethane - Nitrobenzene - Nitroaromatic compound - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - 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 - Carbonyl group - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - 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 diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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

Chemical and Physical Properties

• Solubility: Soluble in Alcohol
• Melt Point(°C): 156 °C
• Molecular Weight: 420.290 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 5
• Exact Mass: 420.055 Da
• Monoisotopic Mass: 420.055 Da
• Topological Polar Surface Area: 210.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 644.000
• 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