4-Amino-3-bromo-5-methylbenzonitrile - ≥95% , CAS No.99799-46-9

CAS: 99799-46-9 Cat. No.: A1021185 Molecular Weight: 211.062 EC Number: 889-569-1 PubChem CID: 26598381

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=CC(=CC(=C1N)Br)C#N
• IUPAC Name: 4-amino-3-bromo-5-methylbenzonitrile
• InChIKey: XSTLURJCYVPCNE-UHFFFAOYSA-N
• INCHI: 1S/C8H7BrN2/c1-5-2-6(4-10)3-7(9)8(5)11/h2-3H,11H2,1H3
• Isomeric SMILES: CC1=CC(=CC(=C1N)Br)C#N
• PubChem CID: 26598381
• Molecular Weight: 211.062

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzonitriles
• Alternative Parents: Aminotoluenes 2-bromoanilines Bromobenzenes Aryl bromides Nitriles Primary amines Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzonitrile - 2-bromoaniline - Aniline or substituted anilines - Aminotoluene - Bromobenzene - Halobenzene - Toluene - Aryl halide - Aryl bromide - Nitrile - Carbonitrile - Primary amine - Organonitrogen compound - Organobromide - Organohalogen compound - Amine - Organic nitrogen compound - Cyanide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent.
• 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

• Melt Point(°C): 130-132°
• Molecular Weight: 211.060 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 209.979 Da
• Monoisotopic Mass: 209.979 Da
• Topological Polar Surface Area: 49.800 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 184.000
• 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