1,3-Dimethyl 2-(4-bromo-2-nitrophenyl)propanedioate - ≥95% , CAS No.100487-81-8

CAS: 100487-81-8 Cat. No.: D1337730 Molecular Weight: 332.11 PubChem CID: 15740596

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC(=O)C(C1=C(C=C(C=C1)Br)[N+](=O)[O-])C(=O)OC
• IUPAC Name: dimethyl 2-(4-bromo-2-nitrophenyl)propanedioate
• InChIKey: NJAONFWUEGWOPG-UHFFFAOYSA-N
• INCHI: 1S/C11H10BrNO6/c1-18-10(14)9(11(15)19-2)7-4-3-6(12)5-8(7)13(16)17/h3-5,9H,1-2H3
• Isomeric SMILES: COC(=O)C(C1=C(C=C(C=C1)Br)[N+](=O)[O-])C(=O)OC
• PubChem CID: 15740596
• Molecular Weight: 332.11

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitroaromatic compounds Bromobenzenes Dicarboxylic acids and derivatives Aryl bromides 1,3-dicarbonyl compounds Methyl esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organonitrogen compounds Organobromides Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Dicarboxylic acid or derivatives - 1,3-dicarbonyl compound - Methyl ester - Carboxylic acid ester - Organic nitro compound - C-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 - Organohalogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organic salt - Hydrocarbon derivative - Carbonyl group - Organobromide - Organonitrogen compound - Organooxygen compound - Organic cation - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 332.100 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 330.969 Da
• Monoisotopic Mass: 330.969 Da
• Topological Polar Surface Area: 98.400 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 353.000
• 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