4-Nitrobenzoyl chloride - for HPLC derivatization, ≥99%(GC) , CAS No.122-04-3

CAS: 122-04-3 Cat. No.: N106145 Molecular Weight: 185.56 Beilstein Registry Number: 473192 EC Number: 204-517-4

GRADE & PURITY for HPLC derivatization, ≥99%(GC)

Synonyms

4-nitro benzoyl chloride | 4-nitrobenzoyi chloride | NSC5381 | NSC-5381 | SCHEMBL43141 | A804833 | EC 204-517-4 | X3H8PW2GC4 | CAS-122-04-3 | EN300-18044 | 4-Nitrobenzoyl chloride, 98% | Nitrobenzoyl chloride, 4- | 4-Nitrobenzoic acid chloride | NSC 5381

Storage

Store at 2-8°C,Argon charged,Desiccated

Shipped In

Wet ice,FedEx DG Service

Overview

4-Nitrobenzoyl chloride reacts with triphenylphosphonium salt to synthesize benzofurans (potential positron emission tomography (PET) tracers) by the intramolecular Wittig reaction.It has been used for the derivatisation of Adiol (Androstenediol, an endogenous proliferation agent of prostate cancer).
Derivatization of hydroxy groups for HPLC

Specifications

Synonyms

4-nitro benzoyl chloride | 4-nitrobenzoyi chloride | NSC5381 | NSC-5381 | SCHEMBL43141 | A804833 | EC 204-517-4 | X3H8PW2GC4 | CAS-122-04-3 | EN300-18044 | 4-Nitrobenzoyl chloride, 98% | Nitrobenzoyl chloride, 4- | 4-Nitrobenzoic acid chloride | NSC 5381

Specifications & Purity

for HPLC derivatization, ≥99%(GC)

Biochemical and Physiological Mechanisms

4-Nitrobenzoyl chloride reacts with triphenylphosphonium salt to synthesize benzofurans (potential positron emission tomography (PET) tracers) by the intramolecular Wittig reaction.It has been used for the derivatisation of Adiol (Androstenediol, an endog

Storage

Store at 2-8°C, Argon charged, Desiccated

Shipped In

Wet ice, FedEx DG Service

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

Grade

for HPLC derivatization

Purity

≥99%(GC)

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C(=O)Cl)[N+](=O)[O-]
• IUPAC Name: 4-nitrobenzoyl chloride
• InChIKey: SKDHHIUENRGTHK-UHFFFAOYSA-N
• INCHI: 1S/C7H4ClNO3/c8-7(10)5-1-3-6(4-2-5)9(11)12/h1-4H
• Isomeric SMILES: C1=CC(=CC=C1C(=O)Cl)[N+](=O)[O-]
• WGK Germany: 2
• RTECS: DM6651000
• UN Number: 1759
• Packing Group: I
• Molecular Weight: 185.56
• Beilstein: 473192
• Reaxy-Rn: 473192
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=473192&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Benzoic acids and derivatives Nitroaromatic compounds Benzoyl derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Acyl chlorides Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid or derivatives - Nitrobenzene - Nitroaromatic compound - Benzoyl - C-nitro compound - Organic nitro compound - Acyl chloride - Acyl halide - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic nitrogen compound - Organochloride - Organonitrogen compound - Organohalogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro 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

Associated Targets(Human)

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Lymphoblastoid cell (5959 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Rattus norvegicus (775804 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in terahydrofuran, dichloromethane, chloroform and pyridine.
• Sensitivity: Hygroscopic.
• Flash Point(°F): 215.6 °F - closed cup
• Flash Point(°C): 102℃
• Boil Point(°C): 202-205°C（14kPa）
• Melt Point(°C): 73°C
• Molecular Weight: 185.560 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 184.988 Da
• Monoisotopic Mass: 184.988 Da
• Topological Polar Surface Area: 62.900 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 193.000
• 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

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