5-Methoxy-2-nitro-4-(trifluoromethyl)phenol - ≥95% , CAS No.69741-66-8

CAS: 69741-66-8 Cat. No.: M1248379 PubChem CID: 14452026

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=CC(=C(C=C1C(F)(F)F)[N+](=O)[O-])O
• IUPAC Name: 5-methoxy-2-nitro-4-(trifluoromethyl)phenol
• InChIKey: CQYPDXUWXKXLSD-UHFFFAOYSA-N
• INCHI: 1S/C8H6F3NO4/c1-16-7-3-6(13)5(12(14)15)2-4(7)8(9,10)11/h2-3,13H,1H3
• Isomeric SMILES: COC1=CC(=C(C=C1C(F)(F)F)[N+](=O)[O-])O
• Alternate CAS: 69741-66-8
• PubChem CID: 14452026

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: Nitrophenyl ethers
• Alternative Parents: Trifluoromethylbenzenes Nitrophenols Methoxyphenols Methoxyanilines Phenoxy compounds Anisoles Methoxybenzenes Nitroaromatic compounds 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic oxides Organic salts Hydrocarbon derivatives Organic zwitterions Alkyl fluorides Organofluorides Organonitrogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenyl ether - Trifluoromethylbenzene - Methoxyphenol - Nitrophenol - Methoxyaniline - Phenoxy compound - Nitroaromatic compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Organic nitro compound - C-nitro compound - Allyl-type 1,3-dipolar organic compound - Ether - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic nitrogen compound - Organonitrogen compound - Organofluoride - Organooxygen compound - Organohalogen compound - Organic zwitterion - Organic salt - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alkyl halide - Alkyl fluoride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrophenyl ethers. These are aromatic compounds containing a nitrobenzene moiety that carries an ether group on the benzene ring.
• 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: 237.130 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 237.025 Da
• Monoisotopic Mass: 237.025 Da
• Topological Polar Surface Area: 75.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 265.000
• 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