Methyl 4-chlorocinnamate - ≥98% , CAS No.7560-44-3

CAS: 7560-44-3 Cat. No.: M102141 Fórmula: C₁₀H₉ClO₂ Peso molecular: 196.64 Número CE: 231-451-3

GRADE & PURITY ≥98%

Synonyms

4-Chlorocinnamic Acid Methyl Ester | (E)-methyl3-(4-chlorophenyl)acrylate | 3-(4-Chlorophenyl)-acrylic acid methyl ester | 2-Propenoic acid, 3-(4-chlorophenyl)-, methyl ester | Calcium L-5-methyltetrahydrofolate | ghl.PD_Mitscher_leg0.367 | DTXSID10119468

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

4-Chlorocinnamic Acid Methyl Ester | (E)-methyl3-(4-chlorophenyl)acrylate | 3-(4-Chlorophenyl)-acrylic acid methyl ester | 2-Propenoic acid, 3-(4-chlorophenyl)-, methyl ester | Calcium L-5-methyltetrahydrofolate | ghl.PD_Mitscher_leg0.367 | DTXSID10119468

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥98%

Nomes e identificadores

• Pubchem Sid: 488195323
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195323
• Sorrisos canónicos: COC(=O)C=CC1=CC=C(C=C1)Cl
• IUPAC Name: methyl (E)-3-(4-chlorophenyl)prop-2-enoate
• InChIKey: IIBXQGYKZKOORG-QPJJXVBHSA-N
• INCHI: 1S/C10H9ClO2/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-7H,1H3/b7-4+
• SMILES isoméricas: COC(=O)/C=C/C1=CC=C(C=C1)Cl
• Peso molecular: 196.64
• Reaxy-Rn: 1282697
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1282697&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Cinnamic acids and derivatives
• Subclass: Cinnamic acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamic acid esters
• Alternative Parents: Styrenes Fatty acid esters Chlorobenzenes Aryl chlorides Methyl esters Enoate esters Monocarboxylic acids and derivatives Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamic acid ester - Styrene - Chlorobenzene - Fatty acid ester - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organohalogen compound - Organochloride - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic 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

Alvos associados (não humanos)

Athelia rolfsii (768 Activities)

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Brassica rapa subsp. chinensis (182 Activities)

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Mecanismos de ação

Propriedades químicas e físicas

• Ponto de fusão (°C): 74-77°C
• Peso molecular: 196.630 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 196.029 Da
• Monoisotopic Mass: 196.029 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 193.000
• 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

Perguntas frequentes

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 7560-44-3, the molecular formula is C10H9ClO2, and the molecular weight is 196.64 g/mol. InChIKey IIBXQGYKZKOORG-QPJJXVBHSA-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.