5-Nitro-isoindoline HCl - ≥97% , CAS No.400727-69-7

CAS: 400727-69-7 Cat. No.: N340169 Fórmula: C₈H₉ClN₂O₂ Peso molecular: 200.62 Número EC: 835-062-5

GRADE & PURITY ≥97%

Synonyms

5-Nitroisoindoline, HCl | 5-Nitro-2,3-dihydro-1H-isoindole hydrochloride | MFCD08234716 | 5-nitroisoindoline hydrochloride

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

5-Nitroisoindoline, HCl | 5-Nitro-2,3-dihydro-1H-isoindole hydrochloride | MFCD08234716 | 5-nitroisoindoline hydrochloride

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥97%

Nombres e identificadores

Pubchem Sid

528761975

Sonrisas canónicas

C1C2=C(CN1)C=C(C=C2)[N+](=O)[O-].Cl

IUPAC Name

5-nitro-2,3-dihydro-1H-isoindole;hydrochloride

InChIKey

ZUBXSPGLHKLBCF-UHFFFAOYSA-N

INCHI

1S/C8H8N2O2.ClH/c11-10(12)8-2-1-6-4-9-5-7(6)3-8;/h1-3,9H,4-5H2;1H

Isómeros SMILES

C1C2=C(CN1)C=C(C=C2)[N+](=O)[O-].Cl

CAS alternativo

46053-72-9

Peso molecular

200.62

Reaxy-Rn

3720061

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3720061&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Isoindoles and derivatives
      • Subclass Isoindoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Isoindoles and derivatives
• Subclass: Isoindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoindoles
• Alternative Parents: Isoindolines Nitroaromatic compounds Aralkylamines Benzenoids Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Dialkylamines Azacyclic compounds Organic oxides Hydrochlorides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoindoline - Isoindole - Nitroaromatic compound - Aralkylamine - Benzenoid - C-nitro compound - Organic nitro compound - Secondary aliphatic amine - Organic oxoazanium - Secondary amine - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Azacycle - Amine - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Organic salt - Hydrochloride - Organic cation - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as isoindoles. These are heteropolycyclic compounds with a structure containing isoindole, a benzo-fused pyrrole.
• 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: 200.620 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 200.035 Da
• Monoisotopic Mass: 200.035 Da
• Topological Polar Surface Area: 57.900 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 190.000
• 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: 2

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