(E)-Methyl 2-(methoxyimino)-2-[2-(bromomethyl)phenyl]acetate - ≥95% , CAS No.133409-72-0

CAS: 133409-72-0 Cat. No.: E991754 Molecular Weight: 286.12 PubChem CID: 10989774

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC(=O)C(=NOC)C1=CC=CC=C1CBr
• IUPAC Name: methyl (2E)-2-[2-(bromomethyl)phenyl]-2-methoxyiminoacetate
• InChIKey: LDPXOYHMGOQPIV-JLHYYAGUSA-N
• INCHI: 1S/C11H12BrNO3/c1-15-11(14)10(13-16-2)9-6-4-3-5-8(9)7-12/h3-6H,7H2,1-2H3/b13-10+
• Isomeric SMILES: COC(=O)/C(=N/OC)/C1=CC=CC=C1CBr
• PubChem CID: 10989774
• Molecular Weight: 286.12

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzyl halides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyl halides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyl bromides
• Alternative Parents: Methyl esters Monocarboxylic acids and derivatives Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl bromides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyl bromide - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Alkyl halide - Organic nitrogen compound - Alkyl bromide - Carbonyl group - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzyl bromides. These are organic compounds containing a benzene skeleton substituted with a bromomethyl group.
• 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: 286.120 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 285 Da
• Monoisotopic Mass: 285 Da
• Topological Polar Surface Area: 47.900 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 268.000
• 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