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

CAS: 49678-04-8 Cat. No.: T102188 Molecular Weight: 211.06 EC Number: 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

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

Specifications & Purity

≥95%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488195693
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195693
• Canonical Smiles: 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+
• Isomeric SMILES: C1=CC(=CC=C1/C=C/C=O)Br
• WGK Germany: 3
• Molecular Weight: 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
    • Class Cinnamaldehydes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: 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
• Description: 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

Chemical and Physical Properties

• Solubility: Soluble in methanol
• Sensitivity: Air Sensitive
• Melt Point(°C): 78-82°C
• Molecular Weight: 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

References

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]