3-Nitrobenzyl Chloride - ≥98% , CAS No.619-23-8

CAS: 619-23-8 Cat. No.: N159859 Molecular Weight: 171.58 Beilstein Registry Number: 742794 EC Number: 210-586-1

GRADE & PURITY ≥98%

Synonyms

alpha-Chloro-3-nitrotoluene | CCRIS 2324 | NCGC00091710-02 | EN300-18209 | F2190-0272 | a-Chloro-m-nitrotoluene | 1-(chloromethyl)-3-nitro-benzen;alpha-chloro-3-nitro-toluen;alpha-chloro-m-nitro-toluen;Benzene,1-(chloromethyl)-3-nitro- | FT-0616245 | NSC9

Storage

Room temperature,Argon charged

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Overview

Influence of solvent on reduction mechanism of 3-nitrobenzyl chloride was investigated by cyclic voltammetry and controlled potential bulk electrolysis.

Specifications

Synonyms

alpha-Chloro-3-nitrotoluene | CCRIS 2324 | NCGC00091710-02 | EN300-18209 | F2190-0272 | a-Chloro-m-nitrotoluene | 1-(chloromethyl)-3-nitro-benzen;alpha-chloro-3-nitro-toluen;alpha-chloro-m-nitro-toluen;Benzene, 1-(chloromethyl)-3-nitro- | FT-0616245 | NSC9

Specifications & Purity

≥98%

Storage

Room temperature, Argon charged

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Purity

≥98%

Names and Identifiers

• Pubchem Sid: 528759148
• Canonical Smiles: C1=CC(=CC(=C1)[N+](=O)[O-])CCl
• IUPAC Name: 1-(chloromethyl)-3-nitrobenzene
• InChIKey: APGGSERFJKEWFG-UHFFFAOYSA-N
• INCHI: 1S/C7H6ClNO2/c8-5-6-2-1-3-7(4-6)9(10)11/h1-4H,5H2
• Isomeric SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])CCl
• WGK Germany: 3
• RTECS: XS9090000
• UN Number: 3261
• Packing Group: I
• Molecular Weight: 171.58
• Beilstein: 742794
• Reaxy-Rn: 742794
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=742794&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: Nitroaromatic compounds Benzyl chlorides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Benzyl halide - Benzyl chloride - C-nitro compound - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Alkyl chloride - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organochloride - Organopnictogen compound - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - 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)

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

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TNF Tclin TNF-alpha (1897 Activities)

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CXCL8 Tchem Interleukin-8 (642 Activities)

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Lymphoblastoid cell (5959 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)

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Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

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Rorc Nuclear receptor ROR-gamma (89407 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in Methanol
• Sensitivity: Moisture sensitive
• Flash Point(°F): 230 °F
• Flash Point(°C): 110 °C
• Boil Point(°C): 85-87 °C/5 mmHg
• Melt Point(°C): 43-47°C
• Molecular Weight: 171.580 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 171.009 Da
• Monoisotopic Mass: 171.009 Da
• Topological Polar Surface Area: 45.800 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 146.000
• 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