(3E)-4-(5-Bromo-2-fluorophenyl)but-3-en-2-one - ≥98% , CAS No.203194-33-6

CAS: 203194-33-6 Cat. No.: E935450 Molecular Weight: 243.072 PubChem CID: 44335509

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(=O)C=CC1=C(C=CC(=C1)Br)F
• IUPAC Name: (E)-4-(5-bromo-2-fluorophenyl)but-3-en-2-one
• InChIKey: ZSOMEPSFKDCBMZ-NSCUHMNNSA-N
• INCHI: 1S/C10H8BrFO/c1-7(13)2-3-8-6-9(11)4-5-10(8)12/h2-6H,1H3/b3-2+
• Isomeric SMILES: CC(=O)/C=C/C1=C(C=CC(=C1)Br)F
• PubChem CID: 44335509
• Molecular Weight: 243.072

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Cinnamic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Cinnamic acids and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamic acids and derivatives
• Alternative Parents: Styrenes Fluorobenzenes Bromobenzenes Aryl fluorides Aryl bromides Enones Acryloyl compounds Ketones Organofluorides Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamic acid or derivatives - Styrene - Bromobenzene - Fluorobenzene - Halobenzene - Aryl bromide - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Alpha,beta-unsaturated ketone - Enone - Acryloyl-group - Ketone - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organohalogen compound - Organobromide - Organofluoride - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cinnamic acids and derivatives. These are organic aromatic compounds containing a benzene and a carboxylic acid group (or a derivative thereof) forming 3-phenylprop-2-enoic acid.
• 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

• Molecular Weight: 243.070 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 241.974 Da
• Monoisotopic Mass: 241.974 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 215.000
• 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