(3-Fluoro-4-nitrophenyl)carbamic acid tert-butyl ester - ≥96% , CAS No.658700-15-3

CAS: 658700-15-3 Cat. No.: F1304886 Peso molecular: 256.23 Número EC: 885-737-3

GRADE & PURITY ≥96%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥96%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥96%

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)OC(=O)NC1=CC(=C(C=C1)[N+](=O)[O-])F
• IUPAC Name: tert-butyl N-(3-fluoro-4-nitrophenyl)carbamate
• InChIKey: WGKWEHCWQLJIDT-UHFFFAOYSA-N
• INCHI: 1S/C11H13FN2O4/c1-11(2,3)18-10(15)13-7-4-5-9(14(16)17)8(12)6-7/h4-6H,1-3H3,(H,13,15)
• Peso molecular: 256.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Phenylcarbamic acid esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Phenylcarbamic acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylcarbamic acid esters
• Alternative Parents: Nitrobenzenes Nitroaromatic compounds Fluorobenzenes Aryl fluorides Carbamate esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organonitrogen compounds Organofluorides Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylcarbamic acid ester - Nitrobenzene - Nitroaromatic compound - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Carbamic acid ester - C-nitro compound - Organic nitro compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic zwitterion - Organic salt - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylcarbamic acid esters. These are ester derivatives of phenylcarbamic acids.
• 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: 256.230 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 256.086 Da
• Monoisotopic Mass: 256.086 Da
• Topological Polar Surface Area: 84.200 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 324.000
• 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