4-fluoro-1H-indole-7-carboxylic acid - ≥97% , CAS No.313337-34-7

CAS: 313337-34-7 Cat. No.: F635875 Molecular Weight: 179.15 PubChem CID: 11579217

GRADE & PURITY ≥97%

Synonyms

AKOS016008671 | C74605 | SCHEMBL5187097 | SB15242 | 4-Fluoro-7-indolecarboxylic acid | 4-fluoro-1H-indole-7-carboxylic Acid | GDLCLHCOKQFBPI-UHFFFAOYSA-N | 4-fluoro-1H-indol-7-carboxylic acid | 4-fluoro-7-carboxyindole | DTXSID10468859 | 4-fluoro-1H-indol

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

AKOS016008671 | C74605 | SCHEMBL5187097 | SB15242 | 4-Fluoro-7-indolecarboxylic acid | 4-fluoro-1H-indole-7-carboxylic Acid | GDLCLHCOKQFBPI-UHFFFAOYSA-N | 4-fluoro-1H-indol-7-carboxylic acid | 4-fluoro-7-carboxyindole | DTXSID10468859 | 4-fluoro-1H-indol

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

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=CC(=C2C=CNC2=C1C(=O)O)F
• IUPAC Name: 4-fluoro-1H-indole-7-carboxylic acid
• InChIKey: GDLCLHCOKQFBPI-UHFFFAOYSA-N
• INCHI: 1S/C9H6FNO2/c10-7-2-1-6(9(12)13)8-5(7)3-4-11-8/h1-4,11H,(H,12,13)
• Isomeric SMILES: C1=CC(=C2C=CNC2=C1C(=O)O)F
• Alternate CAS: 313337-34-7
• PubChem CID: 11579217
• Molecular Weight: 179.15

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 Halobenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: Halobenzoic acids
• Alternative Parents: 4-halobenzoic acids Indoles Aryl fluorides Vinylogous amides Pyrroles Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-halobenzoic acid or derivatives - 4-halobenzoic acid - Halobenzoic acid - Indole - Indole or derivatives - Aryl fluoride - Aryl halide - Pyrrole - Heteroaromatic compound - Vinylogous amide - Carboxylic acid - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as halobenzoic acids. These are benzoic acids carrying a halogen atom on the benzene ring.
• 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: 179.150 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 179.038 Da
• Monoisotopic Mass: 179.038 Da
• Topological Polar Surface Area: 53.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 222.000
• 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