(E)-3-(4-Chlorophenyl)acrylaldehyde - ≥96% , CAS No.49678-02-6

CAS: 49678-02-6 Cat. No.: E193580 Fórmula: C₉H₇ClO Peso molecular: 166.6 Número EC: 663-246-3

GRADE & PURITY ≥96%

Synonyms

AKOS006273607 | A871753 | trans-4-chlorocinnamaldehyde | 3-(4-chlorophenyl)prop-2-enal | HONRSHHPFBMLBT-OWOJBTEDSA-N | (E)-3-(4-Chlorophenyl)acrylaldehyde | (E)-3-(4-chlorophenyl)prop-2-enal | 4-Chloro cinnamaldehyde | NCGC00170991-01 | p-Chlorocinnamalde

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

AKOS006273607 | A871753 | trans-4-chlorocinnamaldehyde | 3-(4-chlorophenyl)prop-2-enal | HONRSHHPFBMLBT-OWOJBTEDSA-N | (E)-3-(4-Chlorophenyl)acrylaldehyde | (E)-3-(4-chlorophenyl)prop-2-enal | 4-Chloro cinnamaldehyde | NCGC00170991-01 | p-Chlorocinnamalde

Especificaciones y pureza

≥96%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥96%

Nombres e identificadores

• Pubchem Sid: 488195640
• Sonrisas canónicas: C1=CC(=CC=C1C=CC=O)Cl
• IUPAC Name: (E)-3-(4-chlorophenyl)prop-2-enal
• InChIKey: HONRSHHPFBMLBT-OWOJBTEDSA-N
• INCHI: 1S/C9H7ClO/c10-9-5-3-8(4-6-9)2-1-7-11/h1-7H/b2-1+
• Isómeros SMILES: C1=CC(=CC=C1/C=C/C=O)Cl
• WGK Alemania: 3
• Peso molecular: 166.6
• Reaxy-Rn: 2041143
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2041143&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Cinnamaldehydes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Cinnamaldehydes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamaldehydes
• Alternative Parents: Styrenes Chlorobenzenes Aryl chlorides Enals Organochlorides Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamaldehyde - Styrene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Alpha,beta-unsaturated aldehyde - Enal - Organochloride - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aldehyde - Organohalogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as cinnamaldehydes. These are organic aromatic compounds containing a cinnamlaldehyde moiety, consisting of a benzene and an aldehyde group to form 3-phenylprop-2-enal.
• 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

Propiedades químicas y físicas

• Punto de fusión (°C): 57-63℃
• Peso molecular: 166.600 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 166.019 Da
• Monoisotopic Mass: 166.019 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 146.000
• 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

Preguntas frecuentes

What is the purity of this product?

This product is supplied at ≥96% 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 49678-02-6, the molecular formula is C9H7ClO, and the molecular weight is 166.6 g/mol. InChIKey HONRSHHPFBMLBT-OWOJBTEDSA-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.