4'-Iodo-[1，1'-biphenyl]-4-amine - ≥97% , CAS No.7285-77-0

CAS: 7285-77-0 Cat. No.: I695394 Molecular Weight: 295.12 EC Number: 967-502-8 PubChem CID: 101401

GRADE & PURITY ≥97%

Specifications

Specifications & Purity

≥97%

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C2=CC=C(C=C2)I)N
• IUPAC Name: 4-(4-iodophenyl)aniline
• InChIKey: MSHUACKEOWOIGP-UHFFFAOYSA-N
• INCHI: 1S/C12H10IN/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,14H2
• Isomeric SMILES: C1=CC(=CC=C1C2=CC=C(C=C2)I)N
• Alternate CAS: 7285-77-0
• PubChem CID: 101401
• NSC Number: 509232
• Molecular Weight: 295.12

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Aniline and substituted anilines Iodobenzenes Aryl iodides Primary amines Organopnictogen compounds Organoiodides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenyl - Aniline or substituted anilines - Iodobenzene - Halobenzene - Aryl iodide - Aryl halide - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Organoiodide - Organohalogen compound - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• 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: 295.120 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 294.986 Da
• Monoisotopic Mass: 294.986 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 167.000
• 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