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

CAS: 52488-36-5 Cat. No.: B111478 Peso molecular: 196.04 Número EC: 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

Descripción general

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

Specifications

Sinónimos

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

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

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

Enviado en

Wet ice

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Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 504759835
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759835
• Sonrisas canónicas: 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
• Isómeros SMILES: C1=CC2=C(C=CN2)C(=C1)Br
• WGK Alemania: 3
• Peso molecular: 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
    • Clase Indoles and derivatives
      • Subclass Indoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: 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
• Descripción: 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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Not miscible in water.
• Sensibilidad: light sensitive,air sensitive
• Índice de refracción: 1.655
• Punto de inflamación (°F): 230 °F
• Punto de inflamación (°C): 110 °C
• Punto de ebullición (°C): 283-285°C
• Punto de fusión (°C): 17°C
• Peso molecular: 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