4-Nitrobenzoic acid - for synthesis , CAS No.62-23-7

CAS: 62-23-7 Cat. No.: N433134 Formula: C₇H₅NO₄ Peso molecolare: 167.12 Beilstein Registry Number: 973593 Numero EC: 200-526-2

QUALITÀ & PUREZZA for Synthesis

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

Shipped In

Normal

Specifiche

Sinonimi

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

Specifiche e purezza

for synthesis

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Grado

per la sintesi

Nomi e identificatori

Pubchem Sid

504751000

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504751000

Sorrisi canonici

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)

Isomeri SMILES

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

WGK Germania

1

RTECS

DH5075000

Peso molecolare

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
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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
• Descrizione: 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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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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Ppard Peroxisome proliferator-activated receptor delta (358 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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Meccanismi d'azione

Proprietà chimiche e fisiche

• Punto di infiammabilità (°F): 458.6℉
• Punto di infiammabilità (°C): 237℃
• Punto di fusione (°C): 242.4°C
• Peso molecolare: 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