5-Chloro-4-methylbenzene-1,3-diamine - ≥98% , CAS No.861519-29-1

CAS: 861519-29-1 Cat. No.: C195382 Peso molecular: 156.61

GRADE & PURITY ≥98%

Synonyms

SB75830 | BB 0247007 | A863294 | C76792 | MFCD11557587 | DTXSID001291638 | 5-Chloro-4-methyl-1,3-benzenediamine | 5-Chloro-4-methyl-benzene-1,3-diamine | 5-chloro-4-methylbenzene-1,3-diamine | AKOS002391600 | SCHEMBL345827 | DS-9021

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

SB75830 | BB 0247007 | A863294 | C76792 | MFCD11557587 | DTXSID001291638 | 5-Chloro-4-methyl-1, 3-benzenediamine | 5-Chloro-4-methyl-benzene-1, 3-diamine | 5-chloro-4-methylbenzene-1, 3-diamine | AKOS002391600 | SCHEMBL345827 | DS-9021

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C=C(C=C1Cl)N)N
• IUPAC Name: 5-chloro-4-methylbenzene-1,3-diamine
• InChIKey: VFALDCWSTKEUED-UHFFFAOYSA-N
• INCHI: 1S/C7H9ClN2/c1-4-6(8)2-5(9)3-7(4)10/h2-3H,9-10H2,1H3
• Isómeros SMILES: CC1=C(C=C(C=C1Cl)N)N
• Peso molecular: 156.61
• Reaxy-Rn: 3240487
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3240487&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Toluenes
        • Level5 Aminotoluenes
          • Level6 Diaminotoluenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Aminotoluenes
• Direct Parent: Diaminotoluenes
• Alternative Parents: Aniline and substituted anilines Chlorobenzenes Aryl chlorides Primary amines Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diaminotoluene - Aniline or substituted anilines - Halobenzene - Chlorobenzene - Aryl halide - Aryl chloride - Organic nitrogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as diaminotoluenes. These are organic aromatic compounds containing a benzene that carries a single methyl group exactly 2 amino groups.
• 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: 156.610 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 156.045 Da
• Monoisotopic Mass: 156.045 Da
• Topological Polar Surface Area: 52.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 118.000
• 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