3-(2-Bromo-4-fluorophenyl)propionic acid - ≥97% , CAS No.174603-55-5

CAS: 174603-55-5 Cat. No.: P725237 Summenformel: C₉H₈BrFO₂ Molekulargewicht: 247.06 EG-Nummer: 982-383-2 PubChem CID: 10922852

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥97%

Storage

Room temperature

Reinheit

≥97%

Namen und Kennungen

• Kanonisches Lächeln: C1=CC(=C(C=C1F)Br)CCC(=O)O
• IUPAC Name: 3-(2-bromo-4-fluorophenyl)propanoic acid
• InChIKey: VHFQIJJCQTZKFK-UHFFFAOYSA-N
• INCHI: 1S/C9H8BrFO2/c10-8-5-7(11)3-1-6(8)2-4-9(12)13/h1,3,5H,2,4H2,(H,12,13)
• Isomere SMILES: C1=CC(=C(C=C1F)Br)CCC(=O)O
• Alternative CAS-Nummer: 174603-55-5
• PubChem CID: 10922852
• Molekulargewicht: 247.06

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Klasse Phenylpropanoic acids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Klasse: Phenylpropanoic acids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanoic acids
• Alternative Parents: Fluorobenzenes Bromobenzenes Aryl fluorides Aryl bromides Monocarboxylic acids and derivatives Carboxylic acids Organofluorides Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3-phenylpropanoic-acid - Bromobenzene - Fluorobenzene - Halobenzene - Benzenoid - Aryl halide - Monocyclic benzene moiety - Aryl bromide - Aryl fluoride - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organofluoride - Organooxygen compound - Organobromide - Organohalogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 247.060 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 245.969 Da
• Monoisotopic Mass: 245.969 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 186.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1