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

CAS: 885521-78-8 Cat. No.: C195568 Formula: C₉H₈ClN Peso molecolare: 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

Temperatura ambiente

Shipped In

Normale

Specifications

Sinonimi

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

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Temperatura ambiente

Spedito in

Normale

Purezza

≥98%

Nomi e identificatori

Sorrisi canonici

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

Isomeri SMILES

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

Peso molecolare

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
    • Classe Indoles and derivatives
      • Subclass Indoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 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