2,6-Difluoro-4-nitrophenol - ≥98% , CAS No.658-07-1

CAS: 658-07-1 Cat. No.: D185867 Molecular Weight: 175.1 EC Number: 106-912-6

GRADE & PURITY ≥98%

Synonyms

2 pound not6-Difluoro-4-nitro-phenol | SY038662 | 4-nitro-2,6-difluoro-phenol | 2,6-Difluoro-4-nitrophenol | 2,6-Difluoro-4-nitro-phenol | DTXSID00344890 | GS-4096 | SCHEMBL1137222 | Phenol, 2,6-difluoro-4-nitro- | 2,6-Difluoro-4-nitrophenol # | A835234 |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2 pound not6-Difluoro-4-nitro-phenol | SY038662 | 4-nitro-2, 6-difluoro-phenol | 2, 6-Difluoro-4-nitrophenol | 2, 6-Difluoro-4-nitro-phenol | DTXSID00344890 | GS-4096 | SCHEMBL1137222 | Phenol, 2, 6-difluoro-4-nitro- | 2, 6-Difluoro-4-nitrophenol # | A835234 |

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488190618
• Canonical Smiles: C1=C(C=C(C(=C1F)O)F)[N+](=O)[O-]
• IUPAC Name: 2,6-difluoro-4-nitrophenol
• InChIKey: KVVXRISUSPIMLJ-UHFFFAOYSA-N
• INCHI: 1S/C6H3F2NO3/c7-4-1-3(9(11)12)2-5(8)6(4)10/h1-2,10H
• Isomeric SMILES: C1=C(C=C(C(=C1F)O)F)[N+](=O)[O-]
• Molecular Weight: 175.1
• Reaxy-Rn: 2527768
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2527768&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Nitrophenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Nitrophenols
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrophenols
• Alternative Parents: Nitrobenzenes O-fluorophenols Nitroaromatic compounds Fluorobenzenes Aryl fluorides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenol - Nitrobenzene - Nitroaromatic compound - 2-halophenol - 2-fluorophenol - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Organic nitro compound - C-nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrophenols. These are compounds containing a nitrophenol moiety, which consists of a benzene ring bearing both a hydroxyl group and a nitro group on two different ring carbon atoms.
• 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: 175.090 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 175.008 Da
• Monoisotopic Mass: 175.008 Da
• Topological Polar Surface Area: 66.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 172.000
• 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