(E)-4-bromo-2-(((2,4-dimethoxyphenyl)imino)methyl)phenol - ≥98% , CAS No.136286-93-6

CAS: 136286-93-6 Cat. No.: E983220 Molecular Weight: 336.19 PubChem CID: 710152

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC1=CC(=C(C=C1)N=CC2=C(C=CC(=C2)Br)O)OC
• IUPAC Name: 4-bromo-2-[(2,4-dimethoxyphenyl)iminomethyl]phenol
• InChIKey: IHFBXTFRZRNOKT-UHFFFAOYSA-N
• INCHI: 1S/C15H14BrNO3/c1-19-12-4-5-13(15(8-12)20-2)17-9-10-7-11(16)3-6-14(10)18/h3-9,18H,1-2H3
• Isomeric SMILES: COC1=CC(=C(C=C1)N=CC2=C(C=CC(=C2)Br)O)OC
• PubChem CID: 710152
• Molecular Weight: 336.19

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Methoxybenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dimethoxybenzenes
• Alternative Parents: Methoxyanilines Phenoxy compounds P-bromophenols Anisoles Bromobenzenes Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Aryl bromides Shiff bases Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-dimethoxybenzene - Dimethoxybenzene - Methoxyaniline - Phenoxy compound - Phenol ether - 4-bromophenol - 4-halophenol - Anisole - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Halobenzene - Bromobenzene - Alkyl aryl ether - Aryl halide - Aryl bromide - Shiff base - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Ether - Aldimine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Imine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
• 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: 336.180 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 335.016 Da
• Monoisotopic Mass: 335.016 Da
• Topological Polar Surface Area: 51.100 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 326.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1