5-Chloro-2-methylindole - ≥98% , CAS No.1075-35-0

CAS: 1075-35-0 Cat. No.: C124816 Molecular Weight: 165.62 Beilstein Registry Number: 20(5)7,82 EC Number: 214-052-9

GRADE & PURITY ≥98%

Synonyms

EN300-116113 | KUC106616N | 1H-Indole, 5-chloro-2-methyl- | SCHEMBL266816 | Z1203162600 | 5-Chloro-2-methylindole | 5-chloro-2-methyl-indole | 2-hydroxy-2-propan-2-ylbutanedioic acid | STK504171 | DTXSID50148067 | 3-Pyridylcarbonitrile | 5-Chloro-2-methyl

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

EN300-116113 | KUC106616N | 1H-Indole, 5-chloro-2-methyl- | SCHEMBL266816 | Z1203162600 | 5-Chloro-2-methylindole | 5-chloro-2-methyl-indole | 2-hydroxy-2-propan-2-ylbutanedioic acid | STK504171 | DTXSID50148067 | 3-Pyridylcarbonitrile | 5-Chloro-2-methyl

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488184563
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184563
• Canonical Smiles: CC1=CC2=C(N1)C=CC(=C2)Cl
• IUPAC Name: 5-chloro-2-methyl-1H-indole
• InChIKey: WUVWAXJXPRYUME-UHFFFAOYSA-N
• INCHI: 1S/C9H8ClN/c1-6-4-7-5-8(10)2-3-9(7)11-6/h2-5,11H,1H3
• Isomeric SMILES: CC1=CC2=C(N1)C=CC(=C2)Cl
• WGK Germany: 3
• Molecular Weight: 165.62
• Beilstein: 20(5)7,82
• Reaxy-Rn: 116634
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=116634&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles
• Alternative Parents: Substituted pyrroles Benzenoids Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole - Benzenoid - Substituted pyrrole - Aryl halide - Aryl chloride - Heteroaromatic compound - Pyrrole - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Sensitivity: Light and air sensitive
• Boil Point(°C): 140°C
• Melt Point(°C): 116.0-120.0°C
• Molecular Weight: 165.620 g/mol
• XLogP3: 2.700
• 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