METHYL 2,4-DINITROPHENYLACETATE - ≥98% , CAS No.58605-12-2

CAS: 58605-12-2 Cat. No.: M697137 Formula: C₉H₈N₂O₆ Peso molecolare: 240.17 PubChem CID: 286146

GRADE & PURITY ≥98%

Synonyms

2-(2,4-Dinitrophenyl)Acetic Acid Methyl Ester | Methyl 2-(2,4-dinitrophenyl)acetate

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinonimi

2-(2,4-Dinitrophenyl)Acetic Acid Methyl Ester | Methyl 2-(2,4-dinitrophenyl)acetate

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Store at 2-8°C

Spedito in

Wet ice

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Purezza

≥98%

Nomi e identificatori

• Sorrisi canonici: COC(=O)CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]
• IUPAC Name: methyl 2-(2,4-dinitrophenyl)acetate
• InChIKey: HTANURMJHZJJSO-UHFFFAOYSA-N
• INCHI: 1S/C9H8N2O6/c1-17-9(12)4-6-2-3-7(10(13)14)5-8(6)11(15)16/h2-3,5H,4H2,1H3
• Isomeri SMILES: COC(=O)CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]
• PubChem CID: 286146
• Peso molecolare: 240.17

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitroaromatic compounds Methyl 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: Nitrobenzene - Nitroaromatic compound - 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 - Monocarboxylic acid or derivatives - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 240.170 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 240.038 Da
• Monoisotopic Mass: 240.038 Da
• Topological Polar Surface Area: 118.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 320.000
• 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