4-Bromoindole - ≥98% , CAS No.52488-36-5

CAS: 52488-36-5 Cat. No.: B111478 Molecular Weight: 196.04 EC Number: 610-851-5

GRADE & PURITY ≥98%

Synonyms

Z1255488032 | MS-1992 | SCHEMBL147290 | BP-10280 | B1797 | BCP00057 | GRJZJFUBQYULKL-UHFFFAOYSA-N | 1H-INDOLE, 4-BROMO- | SY008903 | MFCD00671502 | BBL100638 | STL554432 | AC-1029 | AKOS005146230 | FT-0630305 | GEO-00479 | BDBM50358748 | AC-6685 | EN300-1

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Overview

4-Bromoindole may be used to synthesize: clavicipitic acid, an ergot alkaloid 4-bromodehydrotryptophan 3-indolylacetonitrile derivative marine alkaloid dictyodendrin B

Specifications

Synonyms

Z1255488032 | MS-1992 | SCHEMBL147290 | BP-10280 | B1797 | BCP00057 | GRJZJFUBQYULKL-UHFFFAOYSA-N | 1H-INDOLE, 4-BROMO- | SY008903 | MFCD00671502 | BBL100638 | STL554432 | AC-1029 | AKOS005146230 | FT-0630305 | GEO-00479 | BDBM50358748 | AC-6685 | EN300-1

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504759835
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759835
• Canonical Smiles: C1=CC2=C(C=CN2)C(=C1)Br
• IUPAC Name: 4-bromo-1H-indole
• InChIKey: GRJZJFUBQYULKL-UHFFFAOYSA-N
• INCHI: 1S/C8H6BrN/c9-7-2-1-3-8-6(7)4-5-10-8/h1-5,10H
• Isomeric SMILES: C1=CC2=C(C=CN2)C(=C1)Br
• WGK Germany: 3
• Molecular Weight: 196.04
• Reaxy-Rn: 114891
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=114891&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: Benzenoids Aryl bromides Pyrroles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole - Benzenoid - Aryl halide - Aryl bromide - Heteroaromatic compound - Pyrrole - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organobromide - 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Not miscible in water.
• Sensitivity: light sensitive,air sensitive
• Refractive Index: 1.655
• Flash Point(°F): 230 °F
• Flash Point(°C): 110 °C
• Boil Point(°C): 283-285°C
• Melt Point(°C): 17°C
• Molecular Weight: 196.040 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 194.968 Da
• Monoisotopic Mass: 194.968 Da
• Topological Polar Surface Area: 15.800 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 126.000
• 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