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

CAS: 946-99-6 Cat. No.: M188544 Molecular Weight: 255.1 EC Number: 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

Overview

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

Specifications

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

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488197647
• Canonical Smiles: 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+
• Isomeric SMILES: COC(=O)/C=C/C1=CC=C(C=C1)CBr
• Molecular Weight: 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
    • Class Cinnamic acids and derivatives
      • Subclass Cinnamic acid esters

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: 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
• Description: 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

Chemical and Physical Properties

• Solubility: Chloroform, DMSO, Ethyl Acetate, Methanol
• Melt Point(°C): 57-63°C
• Molecular Weight: 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