5-Bromo-3,4-diaminophenylsulphur pentafluoride - ≥95% , CAS No.1159512-25-0

CAS: 1159512-25-0 Cat. No.: B1233145 Molecular Weight: 313.09 PubChem CID: 45933648

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=C(C=C(C(=C1N)N)Br)S(F)(F)(F)(F)F
• IUPAC Name: 3-bromo-5-(pentafluoro-λ6-sulfanyl)benzene-1,2-diamine
• InChIKey: LDZBFYUBQXIWJJ-UHFFFAOYSA-N
• INCHI: 1S/C6H6BrF5N2S/c7-4-1-3(2-5(13)6(4)14)15(8,9,10,11)12/h1-2H,13-14H2
• Isomeric SMILES: C1=C(C=C(C(=C1N)N)Br)S(F)(F)(F)(F)F
• PubChem CID: 45933648
• Molecular Weight: 313.09

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-bromoanilines
• Alternative Parents: Bromobenzenes Aryl bromides Primary amines Organosulfur compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2-bromoaniline - Halobenzene - Bromobenzene - Aryl halide - Aryl bromide - Organic nitrogen compound - Hydrocarbon derivative - Primary amine - Organosulfur compound - Organonitrogen compound - Organobromide - Organohalogen compound - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-bromoanilines. These are organic compounds that contain an aniline carrying a bromine atom at the C2-position.
• 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: 313.090 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 0
• Exact Mass: 311.936 Da
• Monoisotopic Mass: 311.936 Da
• Topological Polar Surface Area: 53.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 266.000
• 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