(4-Amino-3-nitrophenyl)(phenyl)methanol - ≥95% , CAS No.115577-76-9

CAS: 115577-76-9 Cat. No.: A1303813 Molecular Weight: 244.25 EC Number: 102-822-6

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C(C2=CC(=C(C=C2)N)[N+](=O)[O-])O
• IUPAC Name: (4-amino-3-nitrophenyl)-phenylmethanol
• InChIKey: GBDIHFMPEGTCBK-UHFFFAOYSA-N
• INCHI: 1S/C13H12N2O3/c14-11-7-6-10(8-12(11)15(17)18)13(16)9-4-2-1-3-5-9/h1-8,13,16H,14H2
• Molecular Weight: 244.25

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: Nitrobenzenes Nitroaromatic compounds Aniline and substituted anilines Secondary alcohols Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Primary amines Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylmethane - Nitrobenzene - Nitroaromatic compound - Aniline or substituted anilines - C-nitro compound - Secondary alcohol - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic zwitterion - Aromatic alcohol - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Alcohol - Organic oxide - Organic oxygen compound - Amine - Organic nitrogen compound - Organic salt - 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: 244.250 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 244.085 Da
• Monoisotopic Mass: 244.085 Da
• Topological Polar Surface Area: 92.100 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 286.000
• 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