2-(4-Hydroxy-3，5-Dinitrophenyl)Acetic Acid - ≥98% , CAS No.10463-37-3

CAS: 10463-37-3 Cat. No.: A695326 Molecular Weight: 242.15 EC Number: 674-241-0 PubChem CID: 98596

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])CC(=O)O
• IUPAC Name: 2-(4-hydroxy-3,5-dinitrophenyl)acetic acid
• InChIKey: MLVYQQLUGFSXQH-UHFFFAOYSA-N
• INCHI: 1S/C8H6N2O7/c11-7(12)3-4-1-5(9(14)15)8(13)6(2-4)10(16)17/h1-2,13H,3H2,(H,11,12)
• Isomeric SMILES: C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])CC(=O)O
• PubChem CID: 98596
• Molecular Weight: 242.15

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Nitrophenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Nitrophenols
• Intermediate Tree Nodes: Not available
• Direct Parent: Dinitrophenols
• Alternative Parents: Nitrobenzenes Nitroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Dinitrophenol - Nitrobenzene - Nitroaromatic compound - Monocyclic benzene moiety - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dinitrophenols. These are organic aromatic compounds containing a benzene that carries a single phenol group and exactly two nitro groups.
• 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

• Melt Point(°C): 166-168°
• Molecular Weight: 242.140 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 242.018 Da
• Monoisotopic Mass: 242.018 Da
• Topological Polar Surface Area: 149.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 310.000
• 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