Methyl 5-bromo-6-fluoroindole-2-carboxylate - ≥98% , CAS No.2006277-60-5

CAS: 2006277-60-5 Cat. No.: M966274 Molecular Weight: 272.070 EC Number: 889-045-2

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=CC2=CC(=C(C=C2N1)F)Br
• IUPAC Name: methyl 5-bromo-6-fluoro-1H-indole-2-carboxylate
• InChIKey: VBRGCIKCGOXKDV-UHFFFAOYSA-N
• INCHI: 1S/C10H7BrFNO2/c1-15-10(14)9-3-5-2-6(11)7(12)4-8(5)13-9/h2-4,13H,1H3
• Molecular Weight: 272.070

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Indolecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indolecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolecarboxylic acids and derivatives
• Alternative Parents: Alpha amino acids and derivatives Indoles Pyrroline carboxylic acids Pyrrole carboxylic acids and derivatives Fatty acid esters Benzenoids Methyl esters Heteroaromatic compounds Enoate esters Vinyl fluorides Vinyl bromides Monocarboxylic acids and derivatives Fluoroalkenes Dialkylamines Bromoalkenes Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organofluorides Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxylic acid derivative - Alpha-amino acid or derivatives - Indole - Pyrroline carboxylic acid or derivatives - Pyrroline carboxylic acid - Pyrrole-2-carboxylic acid or derivatives - Fatty acid ester - Fatty acyl - Benzenoid - Heteroaromatic compound - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Methyl ester - Pyrroline - Pyrrole - Carboxylic acid ester - Amino acid or derivatives - Azacycle - Fluoroalkene - Bromoalkene - Haloalkene - Vinyl halide - Vinyl fluoride - Vinyl bromide - Secondary amine - Monocarboxylic acid or derivatives - Secondary aliphatic amine - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organobromide - Organohalogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. These are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole.
• 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

• Molecular Weight: 272.070 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 270.964 Da
• Monoisotopic Mass: 270.964 Da
• Topological Polar Surface Area: 42.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 264.000
• 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