2-Nitrobenzyl chloride - ≥98%(GC) , CAS No.612-23-7

CAS: 612-23-7 Cat. No.: N139079 Molecular Weight: 171.58 Beilstein Registry Number: 388396 EC Number: 210-300-5

GRADE & PURITY ≥98%(GC)

Synonyms

2-Nitrobenzylchloride | 2-nitro-benzylchloride | CCRIS 2323 | 2-Nitrobenzyl chloride | SMR001372019 | A24708 | AM20040856 | O-NITROBENZYL CHLORIDE | CK2309 | EN300-41224 | N0182 | EINECS 210-300-5 | 1-Nitro-2-(chloromethyl)benzene | HMS3039H12 | .alpha.-C

Storage

Room temperature,Argon charged

Shipped In

FedEx DG Service

Overview

2-Nitrobenzyl chloride was used in the synthesis of S-(2-nitrobenzyl)cysteine which was inserted into human erythropoietin.It was used to prepare 4,4′-dinitrostillbene.

Specifications

Synonyms

2-Nitrobenzylchloride | 2-nitro-benzylchloride | CCRIS 2323 | 2-Nitrobenzyl chloride | SMR001372019 | A24708 | AM20040856 | O-NITROBENZYL CHLORIDE | CK2309 | EN300-41224 | N0182 | EINECS 210-300-5 | 1-Nitro-2-(chloromethyl)benzene | HMS3039H12 | .alpha.-C

Specifications & Purity

≥98%(GC)

Biochemical and Physiological Mechanisms

It reacts with N-methyldiethanolamine and further reaction of the resulting quaternary diol with thionyl chloride at room temperature yields nitrobenzyl mustard quaternary salts.

Storage

Room temperature, Argon charged

Shipped In

FedEx DG Service

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

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 504752222
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504752222
• Canonical Smiles: C1=CC=C(C(=C1)CCl)[N+](=O)[O-]
• IUPAC Name: 1-(chloromethyl)-2-nitrobenzene
• InChIKey: BXCBUWKTXLWPSB-UHFFFAOYSA-N
• INCHI: 1S/C7H6ClNO2/c8-5-6-3-1-2-4-7(6)9(10)11/h1-4H,5H2
• Isomeric SMILES: C1=CC=C(C(=C1)CCl)[N+](=O)[O-]
• WGK Germany: 3
• RTECS: XS9092000
• UN Number: 3261
• Packing Group: I
• Molecular Weight: 171.58
• Beilstein: 388396
• Reaxy-Rn: 388396
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=388396&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)

Discover Target: TSHR

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

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

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

APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

Explore this target

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

EMT6 (738 Activities)

Explore this target

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

Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)

Discover Target: Txnrd1

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

TGR Thioredoxin glutathione reductase (28579 Activities)

Discover Target: TGR

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

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

Discover Target: Nfe2l2

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

Rorc Nuclear receptor ROR-gamma (89407 Activities)

Discover Target: Rorc

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 acetone, alcohol benzene, diethyl ether, and ethanol (98%). Insoluble in water.
• Sensitivity: Hygroscopic
• Flash Point(°F): 233.6 °F
• Flash Point(°C): 112 °C
• Boil Point(°C): 133 °C/10 mmHg
• Melt Point(°C): 49 °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