5-Bromoindole-3-carboxaldehyde - ≥98% , CAS No.877-03-2

CAS: 877-03-2 Cat. No.: B122982 Molecular Weight: 224.05 Beilstein Registry Number: 124725 EC Number: 212-884-7

GRADE & PURITY ≥98%

Synonyms

AM20050294 | Z57627647 | 5-bromoindole-3-aldehyde | B4840 | SY014468 | 5-Bromo-1H-indole-3-carbaldehyde | 5-bromo-3-formylindole | AC-23641 | AS-11393 | 5-bromo-indole-3-carboxaldehyde | 5-Bromoindole-3-carboxaldehyde | 5-Bromoindole-3-carboxyaldehyde | 5

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

AM20050294 | Z57627647 | 5-bromoindole-3-aldehyde | B4840 | SY014468 | 5-Bromo-1H-indole-3-carbaldehyde | 5-bromo-3-formylindole | AC-23641 | AS-11393 | 5-bromo-indole-3-carboxaldehyde | 5-Bromoindole-3-carboxaldehyde | 5-Bromoindole-3-carboxyaldehyde | 5

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488184486
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184486
• Canonical Smiles: C1=CC2=C(C=C1Br)C(=CN2)C=O
• IUPAC Name: 5-bromo-1H-indole-3-carbaldehyde
• InChIKey: PEENKJZANBYXNB-UHFFFAOYSA-N
• INCHI: 1S/C9H6BrNO/c10-7-1-2-9-8(3-7)6(5-12)4-11-9/h1-5,11H
• Isomeric SMILES: C1=CC2=C(C=C1Br)C(=CN2)C=O
• WGK Germany: 3
• Molecular Weight: 224.05
• Beilstein: 124725
• Reaxy-Rn: 124725
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=124725&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: Aryl-aldehydes Substituted pyrroles Benzenoids Aryl bromides Vinylogous amides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole - Aryl-aldehyde - Aryl bromide - Aryl halide - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Vinylogous amide - Azacycle - Hydrocarbon derivative - Organic oxide - Aldehyde - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen 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

Chemical and Physical Properties

• Sensitivity: Air sensitive
• Melt Point(°C): 204-206°C
• Molecular Weight: 224.050 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 222.963 Da
• Monoisotopic Mass: 222.963 Da
• Topological Polar Surface Area: 32.900 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 185.000
• 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