4-Nitrophenyl valerate - ≥98% , CAS No.1956-07-6

CAS: 1956-07-6 Cat. No.: N333261 Peso molecular: 223.23

GRADE & PURITY ≥98%

Synonyms

Valeric acid, 4-nitrophenyl ester | 4-nitrophenyl pentanoate | DTXSID10336362 | Pentanoic acid 4-nitrophenyl ester | (4-nitrophenyl) pentanoate | J-012670 | p-nitrophenyl valerate | SCHEMBL828974 | RJQXEHRFVKJLJO-UHFFFAOYSA-N | 4-Nitrophenyl valerate, liq

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

Valeric acid, 4-nitrophenyl ester | 4-nitrophenyl pentanoate | DTXSID10336362 | Pentanoic acid 4-nitrophenyl ester | (4-nitrophenyl) pentanoate | J-012670 | p-nitrophenyl valerate | SCHEMBL828974 | RJQXEHRFVKJLJO-UHFFFAOYSA-N | 4-Nitrophenyl valerate, liq

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CCCCC(=O)OC1=CC=C(C=C1)[N+](=O)[O-]
• IUPAC Name: (4-nitrophenyl) pentanoate
• InChIKey: RJQXEHRFVKJLJO-UHFFFAOYSA-N
• INCHI: 1S/C11H13NO4/c1-2-3-4-11(13)16-10-7-5-9(6-8-10)12(14)15/h5-8H,2-4H2,1H3
• Isómeros SMILES: CCCCC(=O)OC1=CC=C(C=C1)[N+](=O)[O-]
• Peso molecular: 223.23
• Reaxy-Rn: 1880474
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1880474&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Phenol esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Phenol esters
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol esters
• Alternative Parents: Nitrobenzenes Phenoxy compounds Nitroaromatic compounds Fatty acid esters Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenol ester - Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Fatty acid ester - Monocyclic benzene moiety - Fatty acyl - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - 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 - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organopnictogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester 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

Mecanismos de acción

Propiedades químicas y físicas

• Punto de ebullición (°C): ~337.0° C at 760 mmHg (Predicted)
• Punto de fusión (°C): 98.51° C (Predicted)
• Peso molecular: 223.220 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 223.084 Da
• Monoisotopic Mass: 223.084 Da
• Topological Polar Surface Area: 72.100 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 241.000
• 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