Methyl 3-(4-bromomethyl)cinnamate - ≥98% , CAS No.946-99-6

CAS: 946-99-6 Cat. No.: M188544 Peso molecular: 255.1 Número EC: 619-059-4

GRADE & PURITY ≥98%

Synonyms

METHYL 4-BROMOMETHYLCINNAMATE | (E)-methyl3-(4-(bromomethyl)phenyl)acrylate | methyl (E)-3-(4-(bromomethyl)phenyl)acrylate | AKOS005255809 | (+)-Anabasinehydrochloride | M2816 | methyl 3-[4-(bromomethyl)phenyl]prop-2-enoate | Methyl-3-(4-bromomethyl)cinna

Storage

Store at 2-8°C

Shipped In

Wet ice

Descripción general

Used in the synthesis of p-, m-, and ο-bis-(2-chloroethyl)aminomethylcinnamic acid hydrochloride and their esters as inhibitors.

Specifications

Sinónimos

METHYL 4-BROMOMETHYLCINNAMATE | (E)-methyl3-(4-(bromomethyl)phenyl)acrylate | methyl (E)-3-(4-(bromomethyl)phenyl)acrylate | AKOS005255809 | (+)-Anabasinehydrochloride | M2816 | methyl 3-[4-(bromomethyl)phenyl]prop-2-enoate | Methyl-3-(4-bromomethyl)cinna

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488197647
• Sonrisas canónicas: COC(=O)C=CC1=CC=C(C=C1)CBr
• IUPAC Name: methyl (E)-3-[4-(bromomethyl)phenyl]prop-2-enoate
• InChIKey: ZSRCGGBALFGALF-VOTSOKGWSA-N
• INCHI: 1S/C11H11BrO2/c1-14-11(13)7-6-9-2-4-10(8-12)5-3-9/h2-7H,8H2,1H3/b7-6+
• Isómeros SMILES: COC(=O)/C=C/C1=CC=C(C=C1)CBr
• Peso molecular: 255.1
• Reaxy-Rn: 4667180
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4667180&ln=

Taxonomic Classification

Taxonomy Tree

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

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

Propiedades químicas y físicas

• Solubilidad: Chloroform, DMSO, Ethyl Acetate, Methanol
• Punto de fusión (°C): 57-63°C
• Peso molecular: 255.110 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 253.994 Da
• Monoisotopic Mass: 253.994 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 205.000
• 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