(2，3-Dichloro-6-nitrophenyl)methanamine - ≥95% , CAS No.70380-49-3

CAS: 70380-49-3 Cat. No.: M728449 Peso molecular: 221.04 PubChem CID: 15524239

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=C(C(=C1[N+](=O)[O-])CN)Cl)Cl
• IUPAC Name: (2,3-dichloro-6-nitrophenyl)methanamine
• InChIKey: NVQPKDBOSKBIEX-UHFFFAOYSA-N
• INCHI: 1S/C7H6Cl2N2O2/c8-5-1-2-6(11(12)13)4(3-10)7(5)9/h1-2H,3,10H2
• Isómeros SMILES: C1=CC(=C(C(=C1[N+](=O)[O-])CN)Cl)Cl
• PubChem CID: 15524239
• Peso molecular: 221.04

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Phenylmethylamines Nitroaromatic compounds Dichlorobenzenes Benzylamines Aralkylamines Aryl chlorides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organochlorides Organic salts Organic oxides Monoalkylamines Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Benzylamine - 1,2-dichlorobenzene - Phenylmethylamine - Chlorobenzene - Aralkylamine - Halobenzene - Aryl chloride - Aryl halide - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Amine - Organic nitrogen compound - Organochloride - Organohalogen compound - Organonitrogen compound - Primary amine - Primary aliphatic amine - Organic salt - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic cation - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
• 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

Propiedades químicas y físicas

• Peso molecular: 221.040 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 219.981 Da
• Monoisotopic Mass: 219.981 Da
• Topological Polar Surface Area: 71.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 197.000
• 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