4-Chloro-5-fluoro-2-nitroaniline - ≥97% , CAS No.428871-64-1

CAS: 428871-64-1 Cat. No.: C193381 Summenformel: C₆H₄ClFN₂O₂ Molekulargewicht: 190.56

GRADE & PURITY ≥97%

Synonyms

4-Chloro-5-fluoro-2-nitroaniline|428871-64-1|2-Amino-5-chloro-4-fluoronitrobenzene|MFCD12828238|SCHEMBL3574721|DTXSID00440321|IVUBVUIBVDTNAT-UHFFFAOYSA-N|2-Nitro-4-chloro-5-Fluoroaniline|AMY14590|AKOS014313944|4-chloro-5-fluoro-2-nitro-phenylamine|DS-2091

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

4-Chloro-5-fluoro-2-nitroaniline | 428871-64-1 | 2-Amino-5-chloro-4-fluoronitrobenzene | MFCD12828238 | SCHEMBL3574721 | DTXSID00440321 | IVUBVUIBVDTNAT-UHFFFAOYSA-N | 2-Nitro-4-chloro-5-Fluoroaniline | AMY14590 | AKOS014313944 | 4-chloro-5-fluoro-2-nitro-phenylamine | DS-2091

Spezifikationen & Reinheit

≥97%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥97%

Namen und Kennungen

• Kanonisches Lächeln: C1=C(C(=CC(=C1F)Cl)[N+](=O)[O-])N
• IUPAC Name: 4-chloro-5-fluoro-2-nitroaniline
• InChIKey: IVUBVUIBVDTNAT-UHFFFAOYSA-N
• INCHI: 1S/C6H4ClFN2O2/c7-3-1-6(10(11)12)5(9)2-4(3)8/h1-2H,9H2
• Isomere SMILES: C1=C(C(=CC(=C1F)Cl)[N+](=O)[O-])N
• Molekulargewicht: 190.56
• Reaxy-Rn: 7291678
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7291678&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitroaromatic compounds Aniline and substituted anilines Fluorobenzenes Chlorobenzenes Aryl fluorides Aryl chlorides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Primary amines Organofluorides Organochlorides Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Aniline or substituted anilines - Chlorobenzene - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Aryl chloride - 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 - Organochloride - Organofluoride - Organohalogen compound - Organic nitrogen compound - Organonitrogen compound - Primary amine - Amine - Organic zwitterion - Organic salt - Organic oxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 190.560 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 189.995 Da
• Monoisotopic Mass: 189.995 Da
• Topological Polar Surface Area: 71.800 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 187.000
• 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