2,3-Dibromo-3-phenylpropionic Acid - ≥98%(HPLC) , CAS No.6286-30-2

CAS: 6286-30-2 Cat. No.: D154624 Summenformel: C₉H₈Br₂O₂ Molekulargewicht: 307.97 Beilstein Registry Number: 9518 EG-Nummer: 228-516-3

GRADE & PURITY ≥98%(HPLC)

Synonyms

AI3-18459 | AKOS001482347 | Hydrocinnamic acid, .alpha.,.beta.-dibromo- | 2,3-Dibromohydrocinnamic acid | alpha , beta -Dibromohydrocinnamic acid | AKOS016038176 | FS-3865 | 2,3-Dibromo-3-phenylpropionic acid (Erythro) | alpha,beta-Dibromohydrocinnamic ac

Storage

Room temperature

Shipped In

Normal

Übersicht

Dehydrobromination of α,β-dibromohydrocinnamic acid has been studied in liquid ammonia

Specifications

Synonyme

AI3-18459 | AKOS001482347 | Hydrocinnamic acid, .alpha.,.beta.-dibromo- | 2,3-Dibromohydrocinnamic acid | alpha , beta -Dibromohydrocinnamic acid | AKOS016038176 | FS-3865 | 2,3-Dibromo-3-phenylpropionic acid (Erythro) | alpha,beta-Dibromohydrocinnamic ac

Spezifikationen & Reinheit

≥98%(HPLC)

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%(HPLC)

Namen und Kennungen

• Pubchem Sid: 504753096
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504753096
• Kanonisches Lächeln: C1=CC=C(C=C1)C(C(C(=O)O)Br)Br
• IUPAC Name: 2,3-dibromo-3-phenylpropanoic acid
• InChIKey: FXJWTHBNVZNQQP-UHFFFAOYSA-N
• INCHI: 1S/C9H8Br2O2/c10-7(8(11)9(12)13)6-4-2-1-3-5-6/h1-5,7-8H,(H,12,13)
• Isomere SMILES: C1=CC=C(C=C1)C(C(C(=O)O)Br)Br
• WGK Deutschland: 3
• RTECS: MW5135000
• Molekulargewicht: 307.97
• Beilstein: 9518
• Reaxy-Rn: 2050283
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2050283&ln=

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: Benzene and substituted derivatives Alpha-halocarboxylic acids Monocarboxylic acids and derivatives Carboxylic acids Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl bromides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3-phenylpropanoic-acid - Monocyclic benzene moiety - Benzenoid - Alpha-halocarboxylic acid - Alpha-halocarboxylic acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxygen compound - Alkyl halide - Alkyl bromide - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organobromide - Organooxygen 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

• Löslichkeit: Solubility in Methanol almost transparency
• Schmelzpunkt (°C): 200 °C
• Molekulargewicht: 307.970 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 307.887 Da
• Monoisotopic Mass: 305.889 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 178.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1