trans-4-Bromocinnamaldehyde - ≥95% , CAS No.49678-04-8

CAS: 49678-04-8 Cat. No.: T102188 Peso molecular: 211.06 Número EC: 637-126-6

GRADE & PURITY ≥95%

Synonyms

A871752 | AKOS005128498 | AM85792 | trans-4-Bromocinnamaldehyde | AS-40767 | STK035164 | Z1269187977 | 3-(4-bromophenyl)acrylaldehyde | B4337 | SCHEMBL240614 | trans-4-Bromocinnamaldehyde, 97% | (E)-3-(4-bromophenyl)prop-2-enal | 4-BROMOCINNAMALDEHYDE | t

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Sinónimos

A871752 | AKOS005128498 | AM85792 | trans-4-Bromocinnamaldehyde | AS-40767 | STK035164 | Z1269187977 | 3-(4-bromophenyl)acrylaldehyde | B4337 | SCHEMBL240614 | trans-4-Bromocinnamaldehyde, 97% | (E)-3-(4-bromophenyl)prop-2-enal | 4-BROMOCINNAMALDEHYDE | t

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Argon charged, Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Pubchem Sid: 488195693
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195693
• Sonrisas canónicas: C1=CC(=CC=C1C=CC=O)Br
• IUPAC Name: (E)-3-(4-bromophenyl)prop-2-enal
• InChIKey: XYRAWLRFGKLUMW-OWOJBTEDSA-N
• INCHI: 1S/C9H7BrO/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)Br
• WGK Alemania: 3
• Peso molecular: 211.06
• Reaxy-Rn: 2041144
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2041144&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 Bromobenzenes Aryl bromides Enals Organobromides Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamaldehyde - Styrene - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Alpha,beta-unsaturated aldehyde - Enal - Organobromide - Carbonyl group - Organooxygen compound - 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

• Solubilidad: Soluble in methanol
• Sensibilidad: Air Sensitive
• Punto de fusión (°C): 78-82°C
• Peso molecular: 211.050 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 209.968 Da
• Monoisotopic Mass: 209.968 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

Referencias

1. Shuibo Wang, Biao Wu, Qiuju Zhang, Yiming Li, Lin Zhu, Hongbo Yu, Hongfeng Yin.  (2024)  Design of Pt@Sn core–shell nanocatalysts for highly selective hydrogenation of cinnamaldehyde to prepare cinnamyl alcohol.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2024.151019]