5-Fluoro-2-Nitrobenzoyl chloride - ≥95% , CAS No.394-02-5

CAS: 394-02-5 Cat. No.: F768543 Molecular Weight: 203.55 PubChem CID: 15654868

GRADE & PURITY ≥95%

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Specifications & Purity

≥95%

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

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1F)C(=O)Cl)[N+](=O)[O-]
• IUPAC Name: 5-fluoro-2-nitrobenzoyl chloride
• InChIKey: DHNJQRSDZABGBP-UHFFFAOYSA-N
• INCHI: 1S/C7H3ClFNO3/c8-7(11)5-3-4(9)1-2-6(5)10(12)13/h1-3H
• Isomeric SMILES: C1=CC(=C(C=C1F)C(=O)Cl)[N+](=O)[O-]
• PubChem CID: 15654868
• Molecular Weight: 203.55

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 3-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: 3-halobenzoic acids and derivatives
• Alternative Parents: Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds Fluorobenzenes Aryl fluorides Propargyl-type 1,3-dipolar organic compounds Acyl chlorides Organic oxoazanium compounds Organooxygen compounds Organic oxides Organic salts Hydrocarbon derivatives Organochlorides Organofluorides Organonitrogen compounds Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3-halobenzoic acid or derivatives - Nitrobenzene - Nitroaromatic compound - Benzoyl - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Organic nitro compound - C-nitro compound - Acyl chloride - Acyl halide - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic nitrogen compound - Organic oxygen compound - Organochloride - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic salt - Hydrocarbon derivative - Organic oxide - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 3-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 3-position of 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: 203.550 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 202.979 Da
• Monoisotopic Mass: 202.979 Da
• Topological Polar Surface Area: 62.900 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 230.000
• 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