6-Bromo-3-cyanoindole - ≥97% , CAS No.224434-83-7

CAS: 224434-83-7 Cat. No.: B182956 Formula: C₉H₅BrN₂ Molecular Weight: 221.05 EC Number: 851-601-7

GRADE & PURITY ≥97%

Synonyms

AMY2824 | DTXSID50466910 | DS-15692 | BCP10412 | FT-0687190 | J-014722 | PUBXTAVHPDZLBK-UHFFFAOYSA-N | A1-09422 | 6-BROMO-3-CYANO-1H-INDOLE | SCHEMBL578797 | AKOS016001325 | ZIA43483 | 6-bromo-1-H-indole-3-carbonitrile | 6-bromo-1H-indole-3-carbonitrile |

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

AMY2824 | DTXSID50466910 | DS-15692 | BCP10412 | FT-0687190 | J-014722 | PUBXTAVHPDZLBK-UHFFFAOYSA-N | A1-09422 | 6-BROMO-3-CYANO-1H-INDOLE | SCHEMBL578797 | AKOS016001325 | ZIA43483 | 6-bromo-1-H-indole-3-carbonitrile | 6-bromo-1H-indole-3-carbonitrile |

Specifications & Purity

≥97%

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

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC2=C(C=C1Br)NC=C2C#N
• IUPAC Name: 6-bromo-1H-indole-3-carbonitrile
• InChIKey: PUBXTAVHPDZLBK-UHFFFAOYSA-N
• INCHI: 1S/C9H5BrN2/c10-7-1-2-8-6(4-11)5-12-9(8)3-7/h1-3,5,12H
• Isomeric SMILES: C1=CC2=C(C=C1Br)NC=C2C#N
• Molecular Weight: 221.05
• Reaxy-Rn: 8200962
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8200962&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 bromides Heteroaromatic compounds Nitriles Azacyclic compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole - Aryl bromide - Aryl halide - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Carbonitrile - Nitrile - Azacycle - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organobromide - Organonitrogen compound - Cyanide - 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: Moisture sensitive
• Molecular Weight: 221.050 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 219.964 Da
• Monoisotopic Mass: 219.964 Da
• Topological Polar Surface Area: 39.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 220.000
• 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C. Refrigerated storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 224434-83-7, the molecular formula is C9H5BrN2, and the molecular weight is 221.05 g/mol. InChIKey PUBXTAVHPDZLBK-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.