5-(Trifluoromethyl)indole - ≥98% , CAS No.100846-24-0

CAS: 100846-24-0 Cat. No.: T124838 Molecular Weight: 185.15 EC Number: 634-474-0 PubChem CID: 2763075

GRADE & PURITY ≥98%

Synonyms

FT-0601320 | BBL100428 | 5-(Trifluoromethyl)indole, 97% | DTXSID30376720 | SB15232 | 5-Trifluoromethylindole | J-516447 | MFCD03095341 | J-000232 | FS-3578 | A800281 | 5-(TRIFLUOROMETHYL)INDOLE | SCHEMBL438997 | Z445172364 | 5-Trifluoromethyl-1H-indole |

Storage

Protected from light,Room temperature

Shipped In

Normal

Overview

application：

In 3-Naphthylindole construction by rhodium (II)-catalyzed regioselective direct arylation of indoles with 1-diazonaphthalen-2-(1H)-ones treatment of 5-(trifluoromethyl)indole(1k) or 6-(trifluoromethyl)indole (1l) with 2a afforded the desired products 3k (86%)and 3l (86%).

Specifications

Synonyms

FT-0601320 | BBL100428 | 5-(Trifluoromethyl)indole, 97% | DTXSID30376720 | SB15232 | 5-Trifluoromethylindole | J-516447 | MFCD03095341 | J-000232 | FS-3578 | A800281 | 5-(TRIFLUOROMETHYL)INDOLE | SCHEMBL438997 | Z445172364 | 5-Trifluoromethyl-1H-indole |

Specifications & Purity

≥98%

Storage

Protected from light, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504761714
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504761714
• Canonical Smiles: C1=CC2=C(C=CN2)C=C1C(F)(F)F
• IUPAC Name: 5-(trifluoromethyl)-1H-indole
• InChIKey: LCFDJWUYKUPBJM-UHFFFAOYSA-N
• INCHI: 1S/C9H6F3N/c10-9(11,12)7-1-2-8-6(5-7)3-4-13-8/h1-5,13H
• Isomeric SMILES: C1=CC2=C(C=CN2)C=C1C(F)(F)F
• WGK Germany: 3
• PubChem CID: 2763075
• Molecular Weight: 185.15

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: Benzenoids Pyrroles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole - Benzenoid - Heteroaromatic compound - Pyrrole - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - 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 Sensitive
• Melt Point(°C): 67-70°C
• Molecular Weight: 185.150 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 185.045 Da
• Monoisotopic Mass: 185.045 Da
• Topological Polar Surface Area: 15.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 190.000
• 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