Methyl 4-fluoro-2-hydroxy-3-nitrobenzoate - ≥97% , CAS No.1263283-00-6

CAS: 1263283-00-6 Cat. No.: M1335944 Formula: C₈H₆FNO₅ Peso molecolare: 215.13

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifiche e purezza

≥97%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥97%

Nomi e identificatori

Sorrisi canonici

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

IUPAC Name

methyl 4-fluoro-2-hydroxy-3-nitrobenzoate

InChIKey

WCFZLXHYGBOJQT-UHFFFAOYSA-N

INCHI

1S/C8H6FNO5/c1-15-8(12)4-2-3-5(9)6(7(4)11)10(13)14/h2-3,11H,1H3

Peso molecolare

215.13

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzoic acids and derivatives
• Alternative Parents: o-Hydroxybenzoic acid esters Salicylic acid and derivatives 4-halobenzoic acids and derivatives Nitrophenols Nitrobenzenes Benzoyl derivatives M-fluorophenols Nitroaromatic compounds 1-hydroxy-4-unsubstituted benzenoids Fluorobenzenes Aryl fluorides Vinylogous acids Methyl esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organooxygen compounds Hydrocarbon derivatives Organic oxides Organic salts Organofluorides Organonitrogen compounds Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - O-hydroxybenzoic acid ester - Nitrophenol - Salicylic acid or derivatives - Benzoate ester - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Nitrobenzene - Nitroaromatic compound - Benzoyl - 3-fluorophenol - 3-halophenol - 1-hydroxy-4-unsubstituted benzenoid - Phenol - Halobenzene - Fluorobenzene - Aryl fluoride - Aryl halide - Methyl ester - Vinylogous acid - C-nitro compound - Organic nitro compound - Carboxylic acid ester - Carboxylic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organic salt - Organooxygen compound - Organonitrogen compound - Organofluoride - Hydrocarbon derivative - Organohalogen compound - Organic cation - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as nitrobenzoic acids and derivatives. These are compounds containing a nitrobenzoic acid moiety, which consists of a benzene ring bearing both a carboxylic acid 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

Proprietà chimiche e fisiche

• Peso molecolare: 215.130 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 215.023 Da
• Monoisotopic Mass: 215.023 Da
• Topological Polar Surface Area: 92.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 266.000
• 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