4,5-Dimethoxy-2-nitrocinnamic acid - ≥97% , CAS No.20567-38-8

CAS: 20567-38-8 Cat. No.: D168434 Summenformel: C₁₁H₁₁NO₆ Molekulargewicht: 253.21 EG-Nummer: 639-283-6

GRADE & PURITY ≥97%

Synonyms

(2E)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoic acid | J-013426 | A814701 | AKOS003292909 | 4,5-Dimethoxy-2-nitrocinnamic acid | InChI=1/C11H11NO6/c1-17-9-5-7(3-4-11(13)14)8(12(15)16)6-10(9)18-2/h3-6H,1-2H3,(H,13,14)/b4-3 | F71489 | (E)-3-(4,5-dimethoxy-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

(2E)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoic acid | J-013426 | A814701 | AKOS003292909 | 4,5-Dimethoxy-2-nitrocinnamic acid | InChI=1/C11H11NO6/c1-17-9-5-7(3-4-11(13)14)8(12(15)16)6-10(9)18-2/h3-6H,1-2H3,(H,13,14)/b4-3 | F71489 | (E)-3-(4,5-dimethoxy-

Spezifikationen & Reinheit

≥97%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥97%

Namen und Kennungen

• Kanonisches Lächeln: COC1=C(C=C(C(=C1)C=CC(=O)O)[N+](=O)[O-])OC
• IUPAC Name: (E)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoic acid
• InChIKey: BZIRMMAJZSOLEW-ONEGZZNKSA-N
• INCHI: 1S/C11H11NO6/c1-17-9-5-7(3-4-11(13)14)8(12(15)16)6-10(9)18-2/h3-6H,1-2H3,(H,13,14)/b4-3+
• Isomere SMILES: COC1=C(C=C(C(=C1)/C=C/C(=O)O)[N+](=O)[O-])OC
• WGK Deutschland: 3
• Molekulargewicht: 253.21
• Reaxy-Rn: 2700454
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2700454&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Klasse: Cinnamic acids and derivatives
• Subclass: Hydroxycinnamic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumaric acids and derivatives
• Alternative Parents: Cinnamic acids Nitrophenyl ethers Dimethoxybenzenes Methoxyanilines Anisoles Styrenes Phenoxy compounds Nitroaromatic compounds Alkyl aryl ethers Carboxylic acids Monocarboxylic acids and derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Carbonyl compounds Hydrocarbon derivatives Organopnictogen compounds Organic oxides Organonitrogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamic acid - Coumaric acid or derivatives - Nitrophenyl ether - Dimethoxybenzene - O-dimethoxybenzene - Nitrobenzene - Methoxyaniline - Anisole - Phenoxy compound - Nitroaromatic compound - Phenol ether - Styrene - Methoxybenzene - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Organic nitro compound - C-nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Organic oxoazanium - Carboxylic acid - Organic 1,3-dipolar compound - Monocarboxylic acid or derivatives - Ether - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Organonitrogen compound - Carbonyl group - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.
• 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

Chemische und physikalische Eigenschaften

• Schmelzpunkt (°C): 293°C
• Molekulargewicht: 253.210 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 253.059 Da
• Monoisotopic Mass: 253.059 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 337.000
• 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

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥97% 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 20567-38-8, the molecular formula is C11H11NO6, and the molecular weight is 253.21 g/mol. InChIKey BZIRMMAJZSOLEW-ONEGZZNKSA-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.