2,4-Dinitro-5-fluorotoluene - ≥98% , CAS No.349-01-9

CAS: 349-01-9 Cat. No.: D183913 Molecular Weight: 200.1 EC Number: 670-818-6

GRADE & PURITY ≥98%

Synonyms

CMIMRMOSIVTUAA-UHFFFAOYSA-N | PS-10535 | 1-fluoro-5-methyl-2,4-dinitrobenzene | 1-Fluoro-5-methyl-2,4-dinitro-benzene | FT-0610197 | 5-fluoro-2,4-dinitrotoluene | 2,4-Dinitro-5-fluorotoluene | 1-fluoro-5-methyl-2,4-dinitro-benzene;2,4-Dinitro-5-fluorotolu

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

CMIMRMOSIVTUAA-UHFFFAOYSA-N | PS-10535 | 1-fluoro-5-methyl-2, 4-dinitrobenzene | 1-Fluoro-5-methyl-2, 4-dinitro-benzene | FT-0610197 | 5-fluoro-2, 4-dinitrotoluene | 2, 4-Dinitro-5-fluorotoluene | 1-fluoro-5-methyl-2, 4-dinitro-benzene;2, 4-Dinitro-5-fluorotolu

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])F
• IUPAC Name: 1-fluoro-5-methyl-2,4-dinitrobenzene
• InChIKey: CMIMRMOSIVTUAA-UHFFFAOYSA-N
• INCHI: 1S/C7H5FN2O4/c1-4-2-5(8)7(10(13)14)3-6(4)9(11)12/h2-3H,1H3
• Isomeric SMILES: CC1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])F
• Molecular Weight: 200.1
• Reaxy-Rn: 2506590
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2506590&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Toluenes
        • Level5 Nitrotoluenes
          • Level6 Dinitrotoluenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Nitrotoluenes
• Direct Parent: Dinitrotoluenes
• Alternative Parents: Nitrobenzenes Nitroaromatic compounds Fluorobenzenes Aryl fluorides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Dinitrotoluene - Nitrobenzene - Nitroaromatic compound - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - C-nitro compound - Organic nitro compound - Organic 1,3-dipolar compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organofluoride - Organonitrogen compound - Organic oxygen compound - Organopnictogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dinitrotoluenes. These are organic aromatic compounds containing a benzene that carries a single methyl group and exactly two nitro groups.
• 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: 200.120 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 200.023 Da
• Monoisotopic Mass: 200.023 Da
• Topological Polar Surface Area: 91.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 249.000
• 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