Benzenepropanoic acid，2-nitro-a-oxo-， ethyl ester - ≥98% , CAS No.784-98-5

CAS: 784-98-5 Cat. No.: B769401 Molecular Weight: 237.2087

GRADE & PURITY ≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C(=O)CC1=CC=CC=C1[N+](=O)[O-]
• InChIKey: AKWXORMMOJRIBI-UHFFFAOYSA-N
• INCHI: 1S/C11H11NO5/c1-2-17-11(14)10(13)7-8-5-3-4-6-9(8)12(15)16/h3-6H,2,7H2,1H3
• Isomeric SMILES: CCOC(=O)C(=O)CC1=CC=CC=C1[N+](=O)[O-]
• Molecular Weight: 237.2087

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylpyruvic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyruvic acid derivatives
• Alternative Parents: Nitrobenzenes Nitroaromatic compounds Fatty acid esters Alpha-keto acids and derivatives Ketones 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
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpyruvate - Nitrobenzene - Nitroaromatic compound - Fatty acid ester - Alpha-keto acid - Keto acid - Fatty acyl - Carboxylic acid ester - Ketone - C-nitro compound - Organic nitro compound - Organic oxoazanium - Monocarboxylic acid or derivatives - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Carboxylic acid derivative - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyruvic acid derivatives. These are compounds containing a phenylpyruvic acid moiety, which consists of a phenyl group substituted at the second position by an pyruvic acid.
• 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

• Boil Point(°C): 365.5±25.0°C(Predicted)
• Molecular Weight: 237.210 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 237.064 Da
• Monoisotopic Mass: 237.064 Da
• Topological Polar Surface Area: 89.200 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 309.000
• 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