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Benzenepropanoic acid，2-nitro-a-oxo-， ethyl ester - ≥98%, high purity , CAS No.784-98-5
Basic Description
Specifications & Purity
≥98%
Storage Temp
Store at 2-8°C
Shipped In
Wet ice
This product requires cold chain shipping. Ground and other economy services are not available.
Taxonomic Classification
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.
Names and Identifiers
INCHI
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
InChIKey
AKWXORMMOJRIBI-UHFFFAOYSA-N
Smiles
CCOC(=O)C(=O)CC1=CC=CC=C1[N+](=O)[O-]
Isomeric SMILES
CCOC(=O)C(=O)CC1=CC=CC=C1[N+](=O)[O-]
Molecular Weight
237.2087
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
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
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