(5-Chloro-3-methyl-1H-indol-2-yl)methanol - ≥95% , CAS No.77373-72-9

CAS: 77373-72-9 Cat. No.: M708649 Molecular Weight: 195.65 PubChem CID: 3342383

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=C(NC2=C1C=C(C=C2)Cl)CO
• IUPAC Name: (5-chloro-3-methyl-1H-indol-2-yl)methanol
• InChIKey: QVGOHWPJESAKBZ-UHFFFAOYSA-N
• INCHI: 1S/C10H10ClNO/c1-6-8-4-7(11)2-3-9(8)12-10(6)5-13/h2-4,12-13H,5H2,1H3
• Isomeric SMILES: CC1=C(NC2=C1C=C(C=C2)Cl)CO
• PubChem CID: 3342383
• Molecular Weight: 195.65

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Indoles
        • Level5 3-alkylindoles
          • Level6 3-methylindoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: 3-alkylindoles
• Direct Parent: 3-methylindoles
• Alternative Parents: Substituted pyrroles Benzenoids Aryl chlorides Heteroaromatic compounds Azacyclic compounds Primary alcohols Organonitrogen compounds Organochlorides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-methylindole - Aryl chloride - Aryl halide - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Azacycle - Alcohol - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 3-methylindoles. These are aromatic heterocyclic compounds that contain an indole moiety substituted at the 3-position with a methyl group.
• 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

• Molecular Weight: 195.640 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 195.045 Da
• Monoisotopic Mass: 195.045 Da
• Topological Polar Surface Area: 36.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 188.000
• 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