4-(Isopropylamino)-3-nitrobenzonitrile - ≥98% , CAS No.355022-17-2

CAS: 355022-17-2 Cat. No.: I183976 Peso molecular: 205.2

GRADE & PURITY ≥98%

Synonyms

D80697 | Oprea1_074676 | 4-(isopropylamino)-3-nitrobenzonitrile | 4-(isopropylamino)-3-nitro-benzonitrile | AKOS015965389 | BS-25132 | 3-nitro-4-(propan-2-ylamino)benzonitrile | AKOS008970330 | FT-0616794 | MFCD01570606 | 4-Isopropylamino-3-nitrobenzonitr

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

D80697 | Oprea1_074676 | 4-(isopropylamino)-3-nitrobenzonitrile | 4-(isopropylamino)-3-nitro-benzonitrile | AKOS015965389 | BS-25132 | 3-nitro-4-(propan-2-ylamino)benzonitrile | AKOS008970330 | FT-0616794 | MFCD01570606 | 4-Isopropylamino-3-nitrobenzonitr

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CC(C)NC1=C(C=C(C=C1)C#N)[N+](=O)[O-]
• IUPAC Name: 3-nitro-4-(propan-2-ylamino)benzonitrile
• InChIKey: UMTOOOMUGFVLDX-UHFFFAOYSA-N
• INCHI: 1S/C10H11N3O2/c1-7(2)12-9-4-3-8(6-11)5-10(9)13(14)15/h3-5,7,12H,1-2H3
• Isómeros SMILES: CC(C)NC1=C(C=C(C=C1)C#N)[N+](=O)[O-]
• Peso molecular: 205.2
• Reaxy-Rn: 8904062
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8904062&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Clase Organonitrogen compounds
      • Subclass Amines
        • Level5 Aralkylamines
          • Level6 Phenylalkylamines
            • Level7 Phenylisopropylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Clase: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Aralkylamines - Phenylalkylamines
• Direct Parent: Phenylisopropylamines
• Alternative Parents: Nitrobenzenes Nitroaromatic compounds Benzonitriles Aniline and substituted anilines Secondary alkylarylamines Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Nitriles Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylisopropylamine - Nitrobenzene - Nitroaromatic compound - Benzonitrile - Aniline or substituted anilines - Secondary aliphatic/aromatic amine - Monocyclic benzene moiety - Benzenoid - C-nitro compound - Organic nitro compound - Carbonitrile - Nitrile - Organic oxoazanium - Organic 1,3-dipolar compound - Secondary amine - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organopnictogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylisopropylamines. These are organic aromatic compounds containing a 1-phenylpropan-2-amine moiety.
• 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: 205.210 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 205.085 Da
• Monoisotopic Mass: 205.085 Da
• Topological Polar Surface Area: 81.600 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 276.000
• 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