(E)-methyl 2-(2-(bromomethyl)phenyl)-3-methoxyacrylate - ≥95% , CAS No.117428-49-6

CAS: 117428-49-6 Cat. No.: E1020215 Molecular Weight: 285.13 PubChem CID: 9925856

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC=C(C1=CC=CC=C1CBr)C(=O)OC
• IUPAC Name: methyl (E)-2-[2-(bromomethyl)phenyl]-3-methoxyprop-2-enoate
• InChIKey: MGUDGDSNHPKOLL-DHZHZOJOSA-N
• INCHI: 1S/C12H13BrO3/c1-15-8-11(12(14)16-2)10-6-4-3-5-9(10)7-13/h3-6,8H,7H2,1-2H3/b11-8+
• Isomeric SMILES: CO/C=C(\C1=CC=CC=C1CBr)/C(=O)OC
• PubChem CID: 9925856
• Molecular Weight: 285.13

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenyl-beta-methoxyacrylates

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenyl-beta-methoxyacrylates
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenyl-beta-methoxyacrylates
• Alternative Parents: Styrenes Benzyl bromides Vinylogous esters Methyl esters Enoate esters Monocarboxylic acids and derivatives Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl bromides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenyl-beta-methoxyacrylate - Styrene - Benzyl bromide - Benzyl halide - Methyl ester - Vinylogous ester - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organooxygen compound - Organobromide - Organohalogen compound - Organic oxygen compound - Organic oxide - Carbonyl group - Hydrocarbon derivative - Alkyl bromide - Alkyl halide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenyl-beta-methoxyacrylates. These are aromatic compounds containing a methyl-3-methoxyacrylate moiety that carries a benzyl group at the C-alpha carbon.
• 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

• Molecular Weight: 285.130 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 284.005 Da
• Monoisotopic Mass: 284.005 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 263.000
• 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