(2-Amino-5-bromophenyl)(2-chlorophenyl)methanol , CAS No.89445-68-1

CAS: 89445-68-1 Cat. No.: A967995 Molecular Weight: 312.590

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C(C(=C1)C(C2=C(C=CC(=C2)Br)N)O)Cl
• IUPAC Name: (2-amino-5-bromophenyl)-(2-chlorophenyl)methanol
• InChIKey: ZUXDXWPXEXSRSL-UHFFFAOYSA-N
• INCHI: 1S/C13H11BrClNO/c14-8-5-6-12(16)10(7-8)13(17)9-3-1-2-4-11(9)15/h1-7,13,17H,16H2
• Molecular Weight: 312.590

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Aniline and substituted anilines Chlorobenzenes Bromobenzenes Aryl chlorides Aryl bromides Secondary alcohols Primary amines Organopnictogen compounds Organochlorides Organobromides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylmethane - Aniline or substituted anilines - Bromobenzene - Chlorobenzene - Halobenzene - Aryl bromide - Aryl chloride - Aryl halide - Secondary alcohol - Organonitrogen compound - Organochloride - Organobromide - Organohalogen compound - Primary amine - Alcohol - Aromatic alcohol - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl 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: 312.590 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 310.971 Da
• Monoisotopic Mass: 310.971 Da
• Topological Polar Surface Area: 46.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 254.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1