N-Benzyl-2-nitroaniline - ≥97% , CAS No.5729-06-6

CAS: 5729-06-6 Cat. No.: N304031 Molecular Weight: 228.25 EC Number: 158-652-8

GRADE & PURITY ≥97%

Synonyms

SR-01000511046-1 | Benzylamine, N-(O-nitrophenyl)- | FT-0635823 | AC-29632 | SR-01000511046 | Benzyl-(2-nitro-phenyl)-amine | N-BENEZYL-2-NITROANILINE | SY025361 | Benzenemethanamine, N-(2-nitrophenyl)- | STK000654 | SCHEMBL102602 | DTXSID00334736 | AKOS0

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

SR-01000511046-1 | Benzylamine, N-(O-nitrophenyl)- | FT-0635823 | AC-29632 | SR-01000511046 | Benzyl-(2-nitro-phenyl)-amine | N-BENEZYL-2-NITROANILINE | SY025361 | Benzenemethanamine, N-(2-nitrophenyl)- | STK000654 | SCHEMBL102602 | DTXSID00334736 | AKOS0

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)CNC2=CC=CC=C2[N+](=O)[O-]
• IUPAC Name: N-benzyl-2-nitroaniline
• InChIKey: LAOUKNRSKBRAMQ-UHFFFAOYSA-N
• INCHI: 1S/C13H12N2O2/c16-15(17)13-9-5-4-8-12(13)14-10-11-6-2-1-3-7-11/h1-9,14H,10H2
• Isomeric SMILES: C1=CC=C(C=C1)CNC2=CC=CC=C2[N+](=O)[O-]
• Molecular Weight: 228.25
• Reaxy-Rn: 2697047
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2697047&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylbenzamines
• Alternative Parents: Nitrobenzenes Phenylalkylamines Nitroaromatic compounds Benzylamines Aniline and substituted anilines Secondary alkylarylamines Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylbenzamine - Nitrobenzene - Benzylamine - Nitroaromatic compound - Phenylalkylamine - Aniline or substituted anilines - Secondary aliphatic/aromatic amine - Aralkylamine - C-nitro compound - Organic nitro compound - Organic oxoazanium - Secondary amine - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic oxide - Organonitrogen compound - Amine - Organic zwitterion - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylbenzamines. These are aromatic compounds consisting of a benzyl group that is N-linked to a benzamine.
• 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

• Flash Point(°C): 185°C
• Boil Point(°C): 382.3°C at 760 mmHg
• Molecular Weight: 228.250 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 228.09 Da
• Monoisotopic Mass: 228.09 Da
• Topological Polar Surface Area: 57.900 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 246.000
• 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