(2,5-Difluoro-4-nitrophenyl)methanol - ≥97% , CAS No.1160474-68-9

CAS: 1160474-68-9 Cat. No.: M736167 Molecular Weight: 189.12 PubChem CID: 45588254

GRADE & PURITY ≥97%

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=C(C(=CC(=C1F)[N+](=O)[O-])F)CO
• IUPAC Name: (2,5-difluoro-4-nitrophenyl)methanol
• InChIKey: RBUYLUYPBHZOCB-UHFFFAOYSA-N
• INCHI: 1S/C7H5F2NO3/c8-5-2-7(10(12)13)6(9)1-4(5)3-11/h1-2,11H,3H2
• Isomeric SMILES: C1=C(C(=CC(=C1F)[N+](=O)[O-])F)CO
• PubChem CID: 45588254
• Molecular Weight: 189.12

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: Nitrobenzenes
• Alternative Parents: Nitroaromatic compounds Benzyl alcohols Fluorobenzenes Aryl fluorides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Primary alcohols Organonitrogen compounds Organofluorides Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Benzyl alcohol - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organic nitrogen compound - Organohalogen compound - Alcohol - Organic salt - Hydrocarbon derivative - Organic oxide - Primary alcohol - Aromatic alcohol - Organic zwitterion - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Melt Point(°C): 80-81°
• Molecular Weight: 189.120 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 189.024 Da
• Monoisotopic Mass: 189.024 Da
• Topological Polar Surface Area: 66.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 197.000
• 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