Bromebric Acid , CAS No.5711-40-0

CAS: 5711-40-0 Cat. No.: B1349815 Formule: C₁₁H₉BrO₄ Poids moléculaire: 285.09 PubChem CID: 5358572

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Specifications

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Noms et identifiants

• Sourires canoniques: COC1=CC=C(C=C1)C(=O)C(=CC(=O)O)Br
• IUPAC Name: (E)-3-bromo-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid
• InChIKey: UPZFHUODAYGHDZ-RMKNXTFCSA-N
• INCHI: 1S/C11H9BrO4/c1-16-8-4-2-7(3-5-8)11(15)9(12)6-10(13)14/h2-6H,1H3,(H,13,14)/b9-6+
• Isomères SMILES: COC1=CC=C(C=C1)C(=O)/C(=C\C(=O)O)/Br
• CAS alternatif: 5711-40-0,21739-91-3,16170-76-6
• PubChem CID: 5358572
• Numéro NSC: 265480
• Termes d'entrée MeSH: 11-1933;bromebric acid;bromebric acid, (E)-isomer;bromebric acid, sodium salt;bromebric acid, sodium salt, (E)-isomer;bromebric acid, sodium salt, (Z)-isomer;Cytembena;Mebryl
• Poids moléculaire: 285.09

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoyl derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoyl derivatives
• Alternative Parents: Phenoxy compounds Anisoles Aryl ketones Methoxybenzenes Alkyl aryl ethers Alpha-branched alpha,beta-unsaturated ketones Acryloyl compounds Vinylogous halides Alpha-haloketones Enones Bromoalkenes Carboxylic acids Vinyl bromides Monocarboxylic acids and derivatives Organic oxides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Anisole - Methoxybenzene - Benzoyl - Aryl ketone - Phenol ether - Alkyl aryl ether - Alpha-branched alpha,beta-unsaturated-ketone - Alpha-haloketone - Acryloyl-group - Enone - Vinylogous halide - Alpha,beta-unsaturated ketone - Ketone - Bromoalkene - Carboxylic acid derivative - Carboxylic acid - Haloalkene - Ether - Vinyl halide - Monocarboxylic acid or derivatives - Vinyl bromide - Organic oxygen compound - Carbonyl group - Organic oxide - Organohalogen compound - Organobromide - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 285.090 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 283.968 Da
• Monoisotopic Mass: 283.968 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 303.000
• 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