(E)-Methyl 4-(4-bromophenyl)-2-oxobut-3-enoate - ≥97% , CAS No.608128-34-3

CAS: 608128-34-3 Cat. No.: E194166 Peso molecular: 269.09 Número EC: 870-707-4

GRADE & PURITY ≥97%

Synonyms

MFCD18642374 | AMY36435 | AKOS015996958 | (E)-methyl-4-(4-bromophenyl)-2-oxobut-3-enoate | (E)-Methyl4-(4-bromophenyl)-2-oxobut-3-enoate | SCHEMBL17157604 | SS-4537 | methyl (E)-4-(4-bromophenyl)-2-oxobut-3-enoate | (E)-Methyl 4-(4-bromophenyl)-2-oxobut-3

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

MFCD18642374 | AMY36435 | AKOS015996958 | (E)-methyl-4-(4-bromophenyl)-2-oxobut-3-enoate | (E)-Methyl4-(4-bromophenyl)-2-oxobut-3-enoate | SCHEMBL17157604 | SS-4537 | methyl (E)-4-(4-bromophenyl)-2-oxobut-3-enoate | (E)-Methyl 4-(4-bromophenyl)-2-oxobut-3

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 488200362
• Sonrisas canónicas: COC(=O)C(=O)C=CC1=CC=C(C=C1)Br
• IUPAC Name: methyl (E)-4-(4-bromophenyl)-2-oxobut-3-enoate
• InChIKey: OEKODHJXUIKZME-QPJJXVBHSA-N
• INCHI: 1S/C11H9BrO3/c1-15-11(14)10(13)7-4-8-2-5-9(12)6-3-8/h2-7H,1H3/b7-4+
• Isómeros SMILES: COC(=O)C(=O)/C=C/C1=CC=C(C=C1)Br
• Peso molecular: 269.09
• Reaxy-Rn: 18853487
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18853487&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Cinnamic acids and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamic acids and derivatives
• Alternative Parents: Styrenes Fatty acid esters Bromobenzenes Aryl bromides Alpha-keto acids and derivatives Methyl esters Enones Acryloyl compounds Ketones Monocarboxylic acids and derivatives Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamic acid or derivatives - Styrene - Bromobenzene - Fatty acid ester - Halobenzene - Alpha-keto acid - Aryl bromide - Aryl halide - Fatty acyl - Monocyclic benzene moiety - Benzenoid - Keto acid - Acryloyl-group - Alpha,beta-unsaturated ketone - Methyl ester - Enone - Carboxylic acid ester - Ketone - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxide - Organooxygen compound - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Organobromide - Organohalogen compound - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 269.090 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 267.974 Da
• Monoisotopic Mass: 267.974 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 265.000
• 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