2,6-Difluoro-3-nitrobenzaldehyde - ≥98% , CAS No.606966-11-4

CAS: 606966-11-4 Cat. No.: D1058753 Molecular Weight: 187.102 PubChem CID: 15205389

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C(=C1[N+](=O)[O-])F)C=O)F
• IUPAC Name: 2,6-difluoro-3-nitrobenzaldehyde
• InChIKey: KFAXVNHRKYGPED-UHFFFAOYSA-N
• INCHI: 1S/C7H3F2NO3/c8-5-1-2-6(10(12)13)7(9)4(5)3-11/h1-3H
• Isomeric SMILES: C1=CC(=C(C(=C1[N+](=O)[O-])F)C=O)F
• PubChem CID: 15205389
• Molecular Weight: 187.102

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzaldehydes
• Alternative Parents: Nitroaromatic compounds Benzoyl derivatives Benzaldehydes Fluorobenzenes Aryl fluorides Vinylogous halides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organonitrogen compounds Organofluorides Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzaldehyde - Benzaldehyde - Nitroaromatic compound - Benzoyl - Fluorobenzene - Halobenzene - Aryl-aldehyde - Aryl halide - Aryl fluoride - Vinylogous halide - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic oxide - Hydrocarbon derivative - Organofluoride - Organonitrogen compound - Organohalogen compound - Organooxygen compound - Aldehyde - Organic oxygen compound - Organic nitrogen compound - Organic salt - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzaldehydes. These are nitrobenzenes that carry an aldehyde group at any 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: 187.100 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 187.008 Da
• Monoisotopic Mass: 187.008 Da
• Topological Polar Surface Area: 62.900 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 218.000
• 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