(E)-3-(3-Bromophenyl)acrylaldehyde - ≥95% , CAS No.97985-66-5

CAS: 97985-66-5 Cat. No.: A690713 分子式: C₉H₇BrO 分子量: 211.05 PubChem CID: 5823756

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

仕様と純度

≥95%

保管条件

Room temperature

純度

≥95%

製品の性質

ALogP

2.5

名前と識別子

パブケム・シド

528753131

カノニカル・スマイル

C1=CC(=CC(=C1)Br)C=CC=O

IUPAC Name

(E)-3-(3-bromophenyl)prop-2-enal

InChIKey

QICJGJJHIQBWJR-DUXPYHPUSA-N

INCHI

1S/C9H7BrO/c10-9-5-1-3-8(7-9)4-2-6-11/h1-7H/b4-2+

異性体SMILES

C1=CC(=CC(=C1)Br)/C=C/C=O

PubChem CID

5823756

分子量

211.05

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 分子量: 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: 154.000
• 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