4-Chloro-6-methyl-1H-indole - ≥98% , CAS No.885521-78-8

CAS: 885521-78-8 Cat. No.: C195568 Fórmula: C₉H₈ClN Peso molecular: 165.62

GRADE & PURITY ≥98%

Synonyms

4-Chloro-6-methylindole | 4-Chloro-6-methyl-1H-indole | 1h-indole,4-chloro-6-methyl- | AKOS006287794 | DTXSID50646492 | SCHEMBL15826435 | DS-7197 | MFCD07781504 | A861763 | C76939

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

4-Chloro-6-methylindole | 4-Chloro-6-methyl-1H-indole | 1h-indole,4-chloro-6-methyl- | AKOS006287794 | DTXSID50646492 | SCHEMBL15826435 | DS-7197 | MFCD07781504 | A861763 | C76939

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

Sonrisas canónicas

CC1=CC2=C(C=CN2)C(=C1)Cl

IUPAC Name

4-chloro-6-methyl-1H-indole

InChIKey

BVKCEPCPTRIIFU-UHFFFAOYSA-N

INCHI

1S/C9H8ClN/c1-6-4-8(10)7-2-3-11-9(7)5-6/h2-5,11H,1H3

Isómeros SMILES

CC1=CC2=C(C=CN2)C(=C1)Cl

Peso molecular

165.62

Reaxy-Rn

41767987

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=41767987&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles
• Alternative Parents: Benzenoids Aryl chlorides Pyrroles Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole - Benzenoid - Aryl halide - Aryl chloride - Heteroaromatic compound - Pyrrole - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.
• 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: 165.620 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 165.035 Da
• Monoisotopic Mass: 165.035 Da
• Topological Polar Surface Area: 15.800 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 148.000
• 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