3-BROMO-4,6-DINITROFLUOROBENZENE , CAS No.400-91-9

CAS: 400-91-9 Cat. No.: B170152 Summenformel: C₆H₂BrFN₂O₄ Molekulargewicht: 264.996 EG-Nummer: 637-041-4

Synonyms

AKOS015834827 | A924480 | AS-36531 | 3-BROMO-4,6-DINITROFLUOROBENZENE | DTXSID70278830 | 1-bromo-5-fluoro-2,4-dinitrobenzene | 1-bromo-5-fluoro-2,4-dinitro-benzene | EN300-49966 | FT-0632091 | NSC10237 | NSC-10237 | MFCD00024181 | 5-bromo-2,4-dinitrofluor

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

AKOS015834827 | A924480 | AS-36531 | 3-BROMO-4,6-DINITROFLUOROBENZENE | DTXSID70278830 | 1-bromo-5-fluoro-2,4-dinitrobenzene | 1-bromo-5-fluoro-2,4-dinitro-benzene | EN300-49966 | FT-0632091 | NSC10237 | NSC-10237 | MFCD00024181 | 5-bromo-2,4-dinitrofluor

Storage

Room temperature

Verschickt in

Normal

Namen und Kennungen

Kanonisches Lächeln

C1=C(C(=CC(=C1[N+](=O)[O-])Br)F)[N+](=O)[O-]

IUPAC Name

1-bromo-5-fluoro-2,4-dinitrobenzene

InChIKey

DLNYTDLCDYDPLV-UHFFFAOYSA-N

INCHI

1S/C6H2BrFN2O4/c7-3-1-4(8)6(10(13)14)2-5(3)9(11)12/h1-2H

Isomere SMILES

C1=C(C(=CC(=C1[N+](=O)[O-])Br)F)[N+](=O)[O-]

Molekulargewicht

264.996

Reaxy-Rn

2334022

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2334022&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 Fluorobenzenes Bromobenzenes Aryl fluorides Aryl bromides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Bromobenzene - Fluorobenzene - Halobenzene - Aryl bromide - Aryl fluoride - Aryl 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 nitrogen compound - Organohalogen compound - Organobromide - Organofluoride - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - 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: 264.990 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 263.918 Da
• Monoisotopic Mass: 263.918 Da
• Topological Polar Surface Area: 91.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 253.000
• 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