4-Nitrobenzoic acid - AR, ≥99% , CAS No.62-23-7

CAS: 62-23-7 Cat. No.: N104357 分子式: C₇H₅NO₄ 分子量: 167.12 Beilstein Registry Number: 973593 EC番号: 200-526-2

GRADE & PURITY AR, ≥99%

Synonyms

PARA NITROBENZOIC ACID | 4-Nitro benzoic acid | DTXSID3020966 | W-105029 | A8599 | BDBM50405310 | Kyselina p-nitrobenzoova | p-nitro-benzoicacid | 4-Nitrobenzoic acid, purum, >=98.0% (HPLC) | AKOS024268501 | WLN: WNR DVQ | 4-Nitrodracylic acid | STL168880

Storage

Room temperature,Argon charged

Shipped In

Normal

概要

4-Nitrobenzoic acid (p-nitrobenzoic acid) is a carboxylic acid derivative. It participates in the biosynthesis of the antibiotic aureothin. Infrared Fourier transform spectroscopic studies suggest that the molecules of 4-nitrobenzoic acid gets adsorbed on the surfaces of fine silver powder as carboxylate

Specifications

同義語

PARA NITROBENZOIC ACID | 4-Nitro benzoic acid | DTXSID3020966 | W-105029 | A8599 | BDBM50405310 | Kyselina p-nitrobenzoova | p-nitro-benzoicacid | 4-Nitrobenzoic acid, purum, >=98.0% (HPLC) | AKOS024268501 | WLN: WNR DVQ | 4-Nitrodracylic acid | STL168880

仕様と純度

AR, ≥99%

保管条件

Room temperature,Argon charged

入荷

Normal

等級

AR

純度

≥99%

名前と識別子

パブケム・シド

488180008

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/488180008

カノニカル・スマイル

C1=CC(=CC=C1C(=O)O)[N+](=O)[O-]

IUPAC Name

4-nitrobenzoic acid

InChIKey

OTLNPYWUJOZPPA-UHFFFAOYSA-N

INCHI

1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)

異性体SMILES

C1=CC(=CC=C1C(=O)O)[N+](=O)[O-]

WGKドイツ

1

RTECS

DH5075000

分子量

167.12

Beilstein

973593

Reaxy-Rn

973593

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=973593&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzoic acids and derivatives
• Alternative Parents: Nitrobenzenes Benzoic acids Nitroaromatic compounds Benzoyl derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - Benzoic acid - Nitrobenzene - Nitroaromatic compound - Benzoyl - Organic nitro compound - C-nitro compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as nitrobenzoic acids and derivatives. These are compounds containing a nitrobenzoic acid moiety, which consists of a benzene ring bearing both a carboxylic acid group and a nitro group on two different ring carbon atoms.
• External Descriptors: nitrobenzoic acid

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

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Discover Target: PPARG

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THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

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TPMT Tchem Thiopurine S-methyltransferase (45 Activities)

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IDO1 Tchem Indoleamine 2,3-dioxygenase (6650 Activities)

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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

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関連ターゲット（非人間）

Ppard Peroxisome proliferator-activated receptor delta (358 Activities)

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Mus musculus (284745 Activities)

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lef Anthrax lethal factor (7585 Activities)

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clpP ATP-dependent Clp protease proteolytic subunit (245 Activities)

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作用メカニズム

化学的性質と物理的性質

• 溶解度: Very slightly soluble in cold water.
• 感度: Moisture sensitive.
• 引火点（°F）: 458.6℉
• 引火点（°C）: 237℃
• 融点（°C）: 242.4°C
• 分子量: 167.120 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 167.022 Da
• Monoisotopic Mass: 167.022 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 190.000
• 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