4-Nitrobenzamidine Hydrochloride - ≥98%(HPLC)(T) , CAS No.15723-90-7

CAS: 15723-90-7 Cat. No.: N159244 Molecular Weight: 201.61 EC Number: 239-817-4

GRADE & PURITY ≥98%(HPLC)(T)

Synonyms

p-Nitrobenzamidine, monohydrochloride | Benzenecarboximidamide, 4-nitro-, hydrochloride (1:1) | 4-NITROBENZIMIDAMIDE, HCL | FT-0619204 | 4-Nitrobenzamidine hydrochloride | AB05920 | 4-Nitrobenzamidine,Hydrochloride | 4-NITROBENZAMIDINE HCL | Q-101109 | EI

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

p-Nitrobenzamidine, monohydrochloride | Benzenecarboximidamide, 4-nitro-, hydrochloride (1:1) | 4-NITROBENZIMIDAMIDE, HCL | FT-0619204 | 4-Nitrobenzamidine hydrochloride | AB05920 | 4-Nitrobenzamidine, Hydrochloride | 4-NITROBENZAMIDINE HCL | Q-101109 | EI

Specifications & Purity

≥98%(HPLC)(T)

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%(HPLC)(T)

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C(=N)N)[N+](=O)[O-].Cl
• IUPAC Name: 4-nitrobenzenecarboximidamide;hydrochloride
• InChIKey: CJXJAUKCHHAJQN-UHFFFAOYSA-N
• INCHI: 1S/C7H7N3O2.ClH/c8-7(9)5-1-3-6(4-2-5)10(11)12;/h1-4H,(H3,8,9);1H
• Isomeric SMILES: C1=CC(=CC=C1C(=N)N)[N+](=O)[O-].Cl
• RTECS: CV6296000
• Molecular Weight: 201.61
• Reaxy-Rn: 3569858
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3569858&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Carboximidamides Carboxamidines Organopnictogen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - 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 - Carboximidamide - Organic oxoazanium - Carboxylic acid amidine - Amidine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Hydrochloride - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Sensitivity: Heat Sensitive
• Melt Point(°C): 286 °C
• Molecular Weight: 201.610 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 201.031 Da
• Monoisotopic Mass: 201.031 Da
• Topological Polar Surface Area: 95.700 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 191.000
• 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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