(E)-Ethyl 3-(4-bromophenyl)-2-cyanoacrylate - ≥95% , CAS No.18861-58-0

CAS: 18861-58-0 Cat. No.: E1362006 Fórmula: C₁₂H₁₀BrNO₂ Peso molecular: 280.12 PubChem CID: 5378084

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥95%

Nomes e identificadores

Sorrisos canónicos

CCOC(=O)C(=CC1=CC=C(C=C1)Br)C#N

IUPAC Name

ethyl (E)-3-(4-bromophenyl)-2-cyanoprop-2-enoate

InChIKey

MJGTUYOCBQBORS-JXMROGBWSA-N

INCHI

1S/C12H10BrNO2/c1-2-16-12(15)10(8-14)7-9-3-5-11(13)6-4-9/h3-7H,2H2,1H3/b10-7+

SMILES isoméricas

CCOC(=O)/C(=C/C1=CC=C(C=C1)Br)/C#N

PubChem CID

5378084

Peso molecular

280.12

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Classe Cinnamic acids and derivatives
      • Subclass Cinnamic acid esters

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Cinnamic acids and derivatives
• Subclass: Cinnamic acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamic acid esters
• Alternative Parents: Fatty acid esters Bromobenzenes Aryl bromides Enoate esters Nitriles Monocarboxylic acids and derivatives Organopnictogen compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamic acid ester - Bromobenzene - Fatty acid ester - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organopnictogen compound - Organohalogen compound - Organobromide - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic 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

Propriedades químicas e físicas

• Peso molecular: 280.120 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 278.989 Da
• Monoisotopic Mass: 278.989 Da
• Topological Polar Surface Area: 50.100 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 321.000
• 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

Perguntas frequentes

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 18861-58-0, the molecular formula is C12H10BrNO2, and the molecular weight is 280.12 g/mol. InChIKey MJGTUYOCBQBORS-JXMROGBWSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.