4-Chloro-3-nitrocinnamic acid - ≥98% , CAS No.20797-48-2

CAS: 20797-48-2 Cat. No.: C120767 Formula: C₉H₆ClNO₄ Peso molecolare: 227.6 Beilstein Registry Number: 9(2)405 Numero EC: 672-278-7

GRADE & PURITY ≥98%

Synonyms

EN300-832980 | Z2311573955 | (e)-3-(4-chloro-3-nitrophenyl)acrylic acid | CK2238 | 3-(4-chloro-3-nitrophenyl)prop-2-enoic acid | (e)-3-(4-chloro-3-nitrophenyl)acrylicacid | InChI=1/C9H6ClNO4/c10-7-3-1-6(2-4-9(12)13)5-8(7)11(14)15/h1-5H,(H,12,13)/b4-2+ | A

Storage

Room temperature

Shipped In

Normal

Specifications

Sinonimi

EN300-832980 | Z2311573955 | (e)-3-(4-chloro-3-nitrophenyl)acrylic acid | CK2238 | 3-(4-chloro-3-nitrophenyl)prop-2-enoic acid | (e)-3-(4-chloro-3-nitrophenyl)acrylicacid | InChI=1/C9H6ClNO4/c10-7-3-1-6(2-4-9(12)13)5-8(7)11(14)15/h1-5H,(H,12,13)/b4-2+ | A

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥98%

Nomi e identificatori

Pubchem Sid

488191082

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488191082

Sorrisi canonici

C1=CC(=C(C=C1C=CC(=O)O)[N+](=O)[O-])Cl

IUPAC Name

(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoic acid

InChIKey

QBDALTIMHOITIU-DUXPYHPUSA-N

INCHI

1S/C9H6ClNO4/c10-7-3-1-6(2-4-9(12)13)5-8(7)11(14)15/h1-5H,(H,12,13)/b4-2+

Isomeri SMILES

C1=CC(=C(C=C1/C=C/C(=O)O)[N+](=O)[O-])Cl

WGK Germania

3

Peso molecolare

227.6

Beilstein

9(2)405

Reaxy-Rn

2116837

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2116837&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Cinnamic acids and derivatives
• Subclass: Cinnamic acids
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamic acids
• Alternative Parents: Nitrobenzenes Styrenes Nitroaromatic compounds Chlorobenzenes Aryl chlorides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamic acid - Nitrobenzene - Nitroaromatic compound - Styrene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Organic nitro compound - C-nitro compound - Carboxylic acid derivative - Carboxylic acid - Organic 1,3-dipolar compound - Monocarboxylic acid or derivatives - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organohalogen compound - Organic nitrogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as cinnamic acids. These are organic aromatic compounds containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic 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

Proprietà chimiche e fisiche

• Punto di fusione (°C): 187°C
• Peso molecolare: 227.600 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 226.999 Da
• Monoisotopic Mass: 226.999 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 286.000
• 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

Domande frequenti

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 20797-48-2, the molecular formula is C9H6ClNO4, and the molecular weight is 227.6 g/mol. InChIKey QBDALTIMHOITIU-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.