2-Bromo-6-ethoxy-4-[(E)-2-nitrovinyl]phenol - ≥95% , CAS No.432496-77-0

CAS: 432496-77-0 Cat. No.: B1029421 Molecular Weight: 288.090

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC1=C(C(=CC(=C1)/C=C/[N+](=O)[O-])Br)O
• IUPAC Name: 2-bromo-6-ethoxy-4-[(E)-2-nitroethenyl]phenol
• InChIKey: CCDAKERDCYBSDH-ONEGZZNKSA-N
• INCHI: 1S/C10H10BrNO4/c1-2-16-9-6-7(3-4-12(14)15)5-8(11)10(9)13/h3-6,13H,2H2,1H3/b4-3+
• Molecular Weight: 288.090

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Styrenes Phenoxy compounds O-bromophenols Bromobenzenes Alkyl aryl ethers Aryl bromides C-nitro compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organobromides Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - 2-halophenol - 2-bromophenol - Styrene - Phenol ether - Alkyl aryl ether - Bromobenzene - Halobenzene - Phenol - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Organic nitro compound - C-nitro compound - Ether - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic zwitterion - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organohalogen compound - Organic oxide - Organobromide - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
• 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: 288.090 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 286.979 Da
• Monoisotopic Mass: 286.979 Da
• Topological Polar Surface Area: 75.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 266.000
• 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