4-Bromo-2-{[(4-chlorophenyl)imino]methyl}-6-methoxyphenol , CAS No.338417-07-5

CAS: 338417-07-5 Cat. No.: B940257 Molecular Weight: 340.61 PubChem CID: 1240045

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC(=CC(=C1O)C=NC2=CC=C(C=C2)Cl)Br
• IUPAC Name: 4-bromo-2-[(4-chlorophenyl)iminomethyl]-6-methoxyphenol
• InChIKey: AOTVWKZCCRIMON-UHFFFAOYSA-N
• INCHI: 1S/C14H11BrClNO2/c1-19-13-7-10(15)6-9(14(13)18)8-17-12-4-2-11(16)3-5-12/h2-8,18H,1H3
• Isomeric SMILES: COC1=CC(=CC(=C1O)C=NC2=CC=C(C=C2)Cl)Br
• PubChem CID: 1240045
• Molecular Weight: 340.61

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Methoxyphenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Methoxyphenols
• Intermediate Tree Nodes: Not available
• Direct Parent: Methoxyphenols
• Alternative Parents: Phenoxy compounds P-bromophenols Methoxybenzenes Anisoles Chlorobenzenes Bromobenzenes Alkyl aryl ethers Vinyl chlorides Vinyl bromides Propargyl-type 1,3-dipolar organic compounds Chloroalkenes Bromoalkenes Aldimines Organopnictogen compounds Organochlorides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Methoxyphenol - Phenoxy compound - Methoxybenzene - Phenol ether - 4-bromophenol - 4-halophenol - Anisole - Halobenzene - Chlorobenzene - Bromobenzene - Alkyl aryl ether - Monocyclic benzene moiety - Chloroalkene - Bromoalkene - Haloalkene - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Vinyl halide - Vinyl chloride - Vinyl bromide - Ether - Aldimine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organobromide - Organohalogen compound - Imine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as methoxyphenols. These are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
• 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: 340.600 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 338.966 Da
• Monoisotopic Mass: 338.966 Da
• Topological Polar Surface Area: 41.800 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 308.000
• 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