2-(2,6-Difluoro-4-nitrophenyl)propanoic acid - ≥95% , CAS No.1226776-82-4

CAS: 1226776-82-4 Cat. No.: D1058991 Molecular Weight: 231.15 PubChem CID: 53429568

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C1=C(C=C(C=C1F)[N+](=O)[O-])F)C(=O)O
• IUPAC Name: 2-(2,6-difluoro-4-nitrophenyl)propanoic acid
• InChIKey: BLZPGURBRHOGGM-UHFFFAOYSA-N
• INCHI: 1S/C9H7F2NO4/c1-4(9(13)14)8-6(10)2-5(12(15)16)3-7(8)11/h2-4H,1H3,(H,13,14)
• Isomeric SMILES: CC(C1=C(C=C(C=C1F)[N+](=O)[O-])F)C(=O)O
• PubChem CID: 53429568
• Molecular Weight: 231.15

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Phenylpropanoic acids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Phenylpropanoic acids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanoic acids
• Alternative Parents: Nitrobenzenes Nitroaromatic compounds Fluorobenzenes Aryl fluorides Propargyl-type 1,3-dipolar organic compounds Carboxylic acids Monocarboxylic acids and derivatives Organic oxoazanium compounds Organopnictogen compounds Organic oxides Organic salts Hydrocarbon derivatives Organofluorides Organonitrogen compounds Carbonyl compounds Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2-phenylpropanoic-acid - Nitrobenzene - Nitroaromatic compound - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Organic nitro compound - C-nitro compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic 1,3-dipolar compound - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organohalogen compound - Organopnictogen compound - Organic salt - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic 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

• Molecular Weight: 231.150 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 231.034 Da
• Monoisotopic Mass: 231.034 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 282.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1