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

CAS: 1956-07-6 Cat. No.: N333261 Formula: C₁₁H₁₃NO₄ Peso molecolare: 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

Sinonimi

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

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Store at -20°C

Spedito in

Ice chest + Ice pads

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Purezza

≥98%

Nomi e identificatori

Sorrisi canonici

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

Isomeri SMILES

CCCCC(=O)OC1=CC=C(C=C1)[N+](=O)[O-]

Peso molecolare

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
    • Classe Phenol esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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
• Descrizione: 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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Punto di ebollizione (°C): ~337.0° C at 760 mmHg (Predicted)
• Punto di fusione (°C): 98.51° C (Predicted)
• Peso molecolare: 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

Domande frequenti

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1956-07-6, the molecular formula is C11H13NO4, and the molecular weight is 223.23 g/mol. InChIKey RJQXEHRFVKJLJO-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.