α-Chlorocinnamaldehyde - ≥90% , CAS No.18365-42-9

CAS: 18365-42-9 Cat. No.: C102191 Fórmula: C₆H₅CH=C(Cl)CHO Peso molecular: 166.6 Número EC: 242-237-4

GRADE & PURITY ≥90%

Synonyms

.alpha.-Chlorocinnamaldehyde | 2-Propenal, 2-chloro-3-phenyl- | a-chlorocinnamaldehyde | alpha-Chlorocinnamaldehyde, 97% | EINECS 242-237-4 | SCHEMBL560302 | DTXSID001031058 | Cinnamaldehyde, alpha-chloro-, (Z)- | AKOS000119888 | alpha -chlorocinnamaldehy

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Descripción general

α-Chlorocinnamaldehyde inhibits the corrosion of ARMCO iron in 4 M HCl. It undergoes chemoselective reduction in the presence of calcium amidoborane to yield allylic alcohol.

Specifications

Sinónimos

.alpha.-Chlorocinnamaldehyde | 2-Propenal, 2-chloro-3-phenyl- | a-chlorocinnamaldehyde | alpha-Chlorocinnamaldehyde, 97% | EINECS 242-237-4 | SCHEMBL560302 | DTXSID001031058 | Cinnamaldehyde, alpha-chloro-, (Z)- | AKOS000119888 | alpha -chlorocinnamaldehy

Especificaciones y pureza

≥90%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C,Argon charged

Enviado en

Wet ice

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Pureza

≥90%

Nombres e identificadores

• Pubchem Sid: 508811275
• Sonrisas canónicas: C1=CC=C(C=C1)C=C(C=O)Cl
• IUPAC Name: (Z)-2-chloro-3-phenylprop-2-enal
• InChIKey: SARRRAKOHPKFBW-TWGQIWQCSA-N
• INCHI: 1S/C9H7ClO/c10-9(7-11)6-8-4-2-1-3-5-8/h1-7H/b9-6-
• Isómeros SMILES: C1=CC=C(C=C1)/C=C(/C=O)\Cl
• WGK Alemania: 3
• RTECS: GD6489990
• Peso molecular: 166.6
• Reaxy-Rn: 2205649
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2205649&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: Benzene and substituted derivatives Enals Vinyl chlorides Chloroalkenes Organochlorides Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamaldehyde - Monocyclic benzene moiety - Benzenoid - Alpha,beta-unsaturated aldehyde - Enal - Chloroalkene - Haloalkene - Vinyl halide - Vinyl chloride - Aldehyde - Organochloride - Organohalogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen 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

• Sensibilidad: Air sensitive
• Índice de refracción: 1.64
• Punto de inflamación (°F): 235.4 °F
• Punto de inflamación (°C): 113 °C
• Punto de ebullición (°C): 107-108 °C/3 mmHg
• Punto de fusión (°C): 20-22°C
• Peso molecular: 166.600 g/mol
• XLogP3: 2.600
• 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: 157.000
• 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