4-Methyl-5-nitrobenzene-1,3-diamine - ≥98% , CAS No.6629-29-4

CAS: 6629-29-4 Cat. No.: M194460 Peso molecular: 167.17

GRADE & PURITY ≥98%

Synonyms

N-alpha-Fmoc-O-beta-(2-acetamido-2-deoxy-3,4,6-tri-O-acetyl-alpha-D-galactopyranosyl)-L-serine | 2-Nitro-4,6-diaminotoluene | FT-0609971 | SCHEMBL629679 | DS-2960 | AI3-23209 | 4-Methyl-5-nitro-1,3-benzenediamine # | 1,3-Benzenediamine, 4-methyl-5-nitro-

Storage

Protected from light,Room temperature

Shipped In

Normal

Specifications

Sinónimos

N-alpha-Fmoc-O-beta-(2-acetamido-2-deoxy-3, 4, 6-tri-O-acetyl-alpha-D-galactopyranosyl)-L-serine | 2-Nitro-4, 6-diaminotoluene | FT-0609971 | SCHEMBL629679 | DS-2960 | AI3-23209 | 4-Methyl-5-nitro-1, 3-benzenediamine # | 1, 3-Benzenediamine, 4-methyl-5-nitro-

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Protected from light, Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C=C(C=C1[N+](=O)[O-])N)N
• IUPAC Name: 4-methyl-5-nitrobenzene-1,3-diamine
• InChIKey: DFZSBQYOXAUYCB-UHFFFAOYSA-N
• INCHI: 1S/C7H9N3O2/c1-4-6(9)2-5(8)3-7(4)10(11)12/h2-3H,8-9H2,1H3
• Isómeros SMILES: CC1=C(C=C(C=C1[N+](=O)[O-])N)N
• Peso molecular: 167.17
• Reaxy-Rn: 3049869
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3049869&ln=

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: Nitrotoluenes Nitroaromatic compounds Aniline and substituted anilines Aminotoluenes Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitrotoluene - Nitroaromatic compound - Aminotoluene - Aniline or substituted anilines - Toluene - C-nitro compound - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Amine - Hydrocarbon derivative - Organic oxide - Primary amine - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - 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: amino-nitrotoluene

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

• Sensibilidad: light sensitive
• Punto de ebullición (°C): 406.7±40.0 °C at 760 mmHg
• Punto de fusión (°C): 135°C
• Peso molecular: 167.170 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 167.069 Da
• Monoisotopic Mass: 167.069 Da
• Topological Polar Surface Area: 97.900 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 180.000
• 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