5-Chloro-1-(4-fluorophenyl)indole - ≥95% , CAS No.138900-22-8

CAS: 138900-22-8 Cat. No.: C354088 Molecular Weight: 245.68

GRADE & PURITY ≥95%

Synonyms

JYEKQDWSLSXYTJ-UHFFFAOYSA-N | A886178 | DTXSID30437047 | AKOS016009545 | 1-(4-Fluorophenyl)-5-chloroindole | 5-CHLORO-1-(4-FLUORO-PHENYL)-1H-INDOLE | 5-Chloro-1-(4-fluorophenyl)-1H-indole | 5-chloro-1-(4-fluorophenyl)indole | SCHEMBL4295429 | J-007196 | F

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

5-Chloro-1-(4-fluorophenyl)indole can be used in the preparation of serotoninergic S2 antagonists.

Specifications

Synonyms

JYEKQDWSLSXYTJ-UHFFFAOYSA-N | A886178 | DTXSID30437047 | AKOS016009545 | 1-(4-Fluorophenyl)-5-chloroindole | 5-CHLORO-1-(4-FLUORO-PHENYL)-1H-INDOLE | 5-Chloro-1-(4-fluorophenyl)-1H-indole | 5-chloro-1-(4-fluorophenyl)indole | SCHEMBL4295429 | J-007196 | F

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504765349
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765349
• Canonical Smiles: C1=CC(=CC=C1N2C=CC3=C2C=CC(=C3)Cl)F
• IUPAC Name: 5-chloro-1-(4-fluorophenyl)indole
• InChIKey: JYEKQDWSLSXYTJ-UHFFFAOYSA-N
• INCHI: 1S/C14H9ClFN/c15-11-1-6-14-10(9-11)7-8-17(14)13-4-2-12(16)3-5-13/h1-9H
• Isomeric SMILES: C1=CC(=CC=C1N2C=CC3=C2C=CC(=C3)Cl)F
• Molecular Weight: 245.68
• Reaxy-Rn: 5337980
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5337980&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrroles
      • Subclass Substituted pyrroles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrroles
• Subclass: Substituted pyrroles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrroles
• Alternative Parents: Indoles Fluorobenzenes Aryl fluorides Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-phenylpyrrole - Indole - Indole or derivatives - Fluorobenzene - Halobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Azacycle - Organochloride - Organofluoride - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond.
• 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

• Solubility: Chloroform, Ethyl Acetate
• Melt Point(°C): 86-88°C
• Molecular Weight: 245.680 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 245.041 Da
• Monoisotopic Mass: 245.041 Da
• Topological Polar Surface Area: 4.900 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 265.000
• 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