2-(4-Fluoro-5-methyl-2-nitrophenyl)acetic acid - ≥97% , CAS No.1261079-63-3

CAS: 1261079-63-3 Cat. No.: F936796 Peso molecular: 213.17 PubChem CID: 53396463

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CC1=CC(=C(C=C1F)[N+](=O)[O-])CC(=O)O
• IUPAC Name: 2-(4-fluoro-5-methyl-2-nitrophenyl)acetic acid
• InChIKey: LVSYQTSSCMAZMC-UHFFFAOYSA-N
• INCHI: 1S/C9H8FNO4/c1-5-2-6(3-9(12)13)8(11(14)15)4-7(5)10/h2,4H,3H2,1H3,(H,12,13)
• Isómeros SMILES: CC1=CC(=C(C=C1F)[N+](=O)[O-])CC(=O)O
• PubChem CID: 53396463
• Peso molecular: 213.17

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitrotoluenes Nitroaromatic compounds Fluorobenzenes Aryl fluorides Propargyl-type 1,3-dipolar organic compounds Carboxylic acids Monocarboxylic acids and derivatives Organic oxoazanium compounds Organopnictogen compounds Organic oxides Organic salts Hydrocarbon derivatives Organofluorides Organonitrogen compounds Carbonyl compounds Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitrotoluene - Nitroaromatic compound - Fluorobenzene - Halobenzene - Toluene - Aryl fluoride - Aryl halide - Organic nitro compound - C-nitro compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxoazanium - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Carbonyl group - Organohalogen compound - Organic nitrogen compound - Organic salt - Hydrocarbon derivative - Organic oxygen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Organic oxide - Organic cation - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 213.160 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 213.044 Da
• Monoisotopic Mass: 213.044 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 15
• 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