4-Hydroxy-3-nitrocinnamic acid - ≥98% , CAS No.19006-46-3

CAS: 19006-46-3 Cat. No.: H1266261 PubChem CID: 11447129

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1C=CC(=O)O)[N+](=O)[O-])O
• IUPAC Name: (E)-3-(4-hydroxy-3-nitrophenyl)prop-2-enoic acid
• InChIKey: HCGMDTLRKLJPHE-DUXPYHPUSA-N
• INCHI: 1S/C9H7NO5/c11-8-3-1-6(2-4-9(12)13)5-7(8)10(14)15/h1-5,11H,(H,12,13)/b4-2+
• Isomeric SMILES: C1=CC(=C(C=C1/C=C/C(=O)O)[N+](=O)[O-])O
• PubChem CID: 11447129

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Cinnamic acids and derivatives
      • Subclass Hydroxycinnamic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Cinnamic acids and derivatives
• Subclass: Hydroxycinnamic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroxycinnamic acids
• Alternative Parents: Cinnamic acids Coumaric acids Nitrophenols Nitrobenzenes Nitroaromatic compounds Styrenes 1-hydroxy-2-unsubstituted benzenoids Organic oxoazanium compounds Monocarboxylic acids and derivatives Propargyl-type 1,3-dipolar organic compounds Carboxylic acids Organic oxides Organonitrogen compounds Hydrocarbon derivatives Carbonyl compounds Organic salts Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamic acid - Coumaric acid - Coumaric acid or derivatives - Hydroxycinnamic acid - Nitrophenol - Nitrobenzene - Nitroaromatic compound - Styrene - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Organic nitro compound - C-nitro compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Carbonyl group - Organic salt - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as hydroxycinnamic acids. These are compounds containing an cinnamic acid where the benzene ring is hydroxylated.
• 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: 209.160 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 209.032 Da
• Monoisotopic Mass: 209.032 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 283.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 19006-46-3. InChIKey HCGMDTLRKLJPHE-DUXPYHPUSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.