3-Chloro-4-methoxycinnamic acid - ≥97% , CAS No.58236-76-3

CAS: 58236-76-3 Cat. No.: C469392 Formula: C₁₀H₉ClO₃ Peso molecolare: 212.63 Numero EC: 624-704-8

GRADE & PURITY ≥97%

Synonyms

3-(3-chloro-4-methoxyphenyl)acrylicacid | MFCD05739914 | EN300-832942 | (2E)-3-(3-chloro-4-methoxyphenyl)prop-2-enoic acid | STK180302 | SMR000370675 | AH-487/42925560 | 3-(3-chloro-4-methoxyphenyl)prop-2-enoic acid | 3-Chloro-4-methoxycinnamic acid | 3-(

Storage

Room temperature

Specifications

Sinonimi

3-(3-chloro-4-methoxyphenyl)acrylicacid | MFCD05739914 | EN300-832942 | (2E)-3-(3-chloro-4-methoxyphenyl)prop-2-enoic acid | STK180302 | SMR000370675 | AH-487/42925560 | 3-(3-chloro-4-methoxyphenyl)prop-2-enoic acid | 3-Chloro-4-methoxycinnamic acid | 3-(

Specifiche e purezza

≥97%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥97%

Nomi e identificatori

• Sorrisi canonici: COC1=C(C=C(C=C1)C=CC(=O)O)Cl
• IUPAC Name: (E)-3-(3-chloro-4-methoxyphenyl)prop-2-enoic acid
• InChIKey: FFQJKQJQLDOHDW-HWKANZROSA-N
• INCHI: 1S/C10H9ClO3/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6H,1H3,(H,12,13)/b5-3+
• Isomeri SMILES: COC1=C(C=C(C=C1)/C=C/C(=O)O)Cl
• Peso molecolare: 212.63
• Reaxy-Rn: 2103960
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2103960&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: Styrenes Phenoxy compounds Methoxybenzenes Anisoles Chlorobenzenes Alkyl aryl ethers Aryl chlorides Monocarboxylic acids and derivatives Carboxylic acids Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamic acid - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Styrene - Alkyl aryl ether - Chlorobenzene - Halobenzene - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Benzenoid - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Organochloride - Organohalogen compound - Organic oxide - Organic oxygen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - 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

Obiettivi associati (umani)

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Meccanismi d'azione

Proprietà chimiche e fisiche

• Peso molecolare: 212.630 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 212.024 Da
• Monoisotopic Mass: 212.024 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 227.000
• 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 ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

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

The CAS Number is 58236-76-3, the molecular formula is C10H9ClO3, and the molecular weight is 212.63 g/mol. InChIKey FFQJKQJQLDOHDW-HWKANZROSA-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.