2-Tert-butyl-7-fluoro-5-nitro-1H-indole - ≥98% , CAS No.952664-94-7

CAS: 952664-94-7 Cat. No.: T972178 PubChem CID: 53421189

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)(C)C1=CC2=CC(=CC(=C2N1)F)[N+](=O)[O-]
• IUPAC Name: 2-tert-butyl-7-fluoro-5-nitro-1H-indole
• InChIKey: YOBUTELENUBOFS-UHFFFAOYSA-N
• INCHI: 1S/C12H13FN2O2/c1-12(2,3)10-5-7-4-8(15(16)17)6-9(13)11(7)14-10/h4-6,14H,1-3H3
• Isomeric SMILES: CC(C)(C)C1=CC2=CC(=CC(=C2N1)F)[N+](=O)[O-]
• Alternate CAS: 952664-94-7
• PubChem CID: 53421189

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: Nitroaromatic compounds Substituted pyrroles Benzenoids Aryl fluorides Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole - Nitroaromatic compound - Aryl fluoride - Aryl halide - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Organic oxoazanium - Azacycle - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic salt - Organic oxygen compound - Organopnictogen compound - Organic oxide - Organic cation - 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

• Molecular Weight: 236.240 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 236.096 Da
• Monoisotopic Mass: 236.096 Da
• Topological Polar Surface Area: 61.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 311.000
• 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