4-NITRO-BENZOIC ACID PHENYL ESTER , CAS No.1429-05-6

CAS: 1429-05-6 Cat. No.: N167264 Summenformel: C₁₃H₉NO₄ Molekulargewicht: 243.221 EG-Nummer: 683-479-4

Synonyms

NSC41380 | NSC-41380 | AKOS015964782 | AI3-09001 | SR-01000389172 | P-NITROBENZOIC ACID PHENYL ESTER | FT-0743057 | phenyl 4-nitrobenzoate | 4-Nitro-benzoic acid phenyl ester | AKOS000491031 | SCHEMBL5973956 | DTXSID80162216 | SR-01000389172-1 | LUSSRKMAX

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

NSC41380 | NSC-41380 | AKOS015964782 | AI3-09001 | SR-01000389172 | P-NITROBENZOIC ACID PHENYL ESTER | FT-0743057 | phenyl 4-nitrobenzoate | 4-Nitro-benzoic acid phenyl ester | AKOS000491031 | SCHEMBL5973956 | DTXSID80162216 | SR-01000389172-1 | LUSSRKMAX

Storage

Room temperature

Verschickt in

Normal

Namen und Kennungen

Kanonisches Lächeln

C1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)[N+](=O)[O-]

IUPAC Name

phenyl 4-nitrobenzoate

InChIKey

LUSSRKMAXZEBEC-UHFFFAOYSA-N

INCHI

1S/C13H9NO4/c15-13(18-12-4-2-1-3-5-12)10-6-8-11(9-7-10)14(16)17/h1-9H

Isomere SMILES

C1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)[N+](=O)[O-]

Molekulargewicht

243.221

Reaxy-Rn

1882931

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1882931&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Klasse Depsides and depsidones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Klasse: Depsides and depsidones
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Depsides and depsidones
• Alternative Parents: Nitrobenzoic acids and derivatives Phenol esters Benzoic acid esters Nitrobenzenes Phenoxy compounds Benzoyl derivatives Nitroaromatic compounds Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Depside backbone - Nitrobenzoate - Phenol ester - Benzoate ester - Nitrobenzene - Benzoic acid or derivatives - Benzoyl - Phenoxy compound - Nitroaromatic compound - Benzenoid - Monocyclic benzene moiety - 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 - Monocarboxylic acid or derivatives - Organic oxoazanium - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 243.210 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 243.053 Da
• Monoisotopic Mass: 243.053 Da
• Topological Polar Surface Area: 72.100 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 299.000
• 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

Häufig gestellte Fragen

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

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

The CAS Number is 1429-05-6, the molecular formula is C13H9NO4, and the molecular weight is 243.221 g/mol. InChIKey LUSSRKMAXZEBEC-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.