4-Nitrophenyl Laurate - ≥98% , CAS No.1956-11-2

CAS: 1956-11-2 Cat. No.: N159738 Molecular Weight: 321.42

GRADE & PURITY ≥98%

Synonyms

4-Nitrophenyl dodecanoate | (4-nitrophenyl) dodecanoate | para-nitrophenyl laurate | 4-Nitrophenyllaurate | Dodecanoic acid 4-nitrophenyl ester | Lauric Acid 4-Nitrophenyl Ester | p-Nitrophenyl laurate | p-nitrophenyl dodecanoate

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

4-Nitrophenyl dodecanoate | (4-nitrophenyl) dodecanoate | para-nitrophenyl laurate | 4-Nitrophenyllaurate | Dodecanoic acid 4-nitrophenyl ester | Lauric Acid 4-Nitrophenyl Ester | p-Nitrophenyl laurate | p-nitrophenyl dodecanoate

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

4-Nitrophenyl dodecanoate is a p-nitrophenol ester derivative and serves as a typical model substrate in lipase assays.

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504754861
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754861
• Canonical Smiles: CCCCCCCCCCCC(=O)OC1=CC=C(C=C1)[N+](=O)[O-]
• IUPAC Name: (4-nitrophenyl) dodecanoate
• InChIKey: YNGNVZFHHJEZKD-UHFFFAOYSA-N
• INCHI: 1S/C18H27NO4/c1-2-3-4-5-6-7-8-9-10-11-18(20)23-17-14-12-16(13-15-17)19(21)22/h12-15H,2-11H2,1H3
• Isomeric SMILES: CCCCCCCCCCCC(=O)OC1=CC=C(C=C1)[N+](=O)[O-]
• Molecular Weight: 321.42
• Reaxy-Rn: 1889084
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1889084&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Chemical and Physical Properties

• Melt Point(°C): 45 °C
• Molecular Weight: 321.400 g/mol
• XLogP3: 6.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 12
• Exact Mass: 321.194 Da
• Monoisotopic Mass: 321.194 Da
• Topological Polar Surface Area: 72.100 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 332.000
• 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

References

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