4-Isothiocyanato-4′-nitrodiphenyl ether , CAS No.19881-18-6

CAS: 19881-18-6 Cat. No.: I352475 Molecular Weight: 272.27 EC Number: 243-393-6

Synonyms

CGA 23654 | J-012840 | NITROSCANATE [INN] | CAS-19881-18-6 | SCHEMBL381451 | Q7041503 | CGA-23654 | FT-0608316 | Nitroscanate [USAN:INN:BAN] | 4-Isothiocyanato-4'-nitrodiphenyl ether | NITROSCANATE [USAN] | 4-(4-Nitrophenoxy)phenyl isothiocyanat | MFCD000

Storage

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Specifications

Synonyms

CGA 23654 | J-012840 | NITROSCANATE [INN] | CAS-19881-18-6 | SCHEMBL381451 | Q7041503 | CGA-23654 | FT-0608316 | Nitroscanate [USAN:INN:BAN] | 4-Isothiocyanato-4'-nitrodiphenyl ether | NITROSCANATE [USAN] | 4-(4-Nitrophenoxy)phenyl isothiocyanat | MFCD000

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1N=C=S)OC2=CC=C(C=C2)[N+](=O)[O-]
• IUPAC Name: 1-isothiocyanato-4-(4-nitrophenoxy)benzene
• InChIKey: SVMGVZLUIWGYPH-UHFFFAOYSA-N
• INCHI: 1S/C13H8N2O3S/c16-15(17)11-3-7-13(8-4-11)18-12-5-1-10(2-6-12)14-9-19/h1-8H
• Isomeric SMILES: C1=CC(=CC=C1N=C=S)OC2=CC=C(C=C2)[N+](=O)[O-]
• Molecular Weight: 272.27
• Reaxy-Rn: 888706
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=888706&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Diarylethers Nitrobenzenes Phenoxy compounds Phenol ethers Nitroaromatic compounds Isothiocyanates Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - Nitrobenzene - Nitroaromatic compound - Phenoxy compound - Phenol ether - Isothiocyanate - C-nitro compound - Organic nitro compound - Ether - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether 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(non-human)

Taenia crassiceps (97 Activities)

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

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 122-124° C
• Molecular Weight: 272.280 g/mol
• XLogP3: 5.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 272.026 Da
• Monoisotopic Mass: 272.026 Da
• Topological Polar Surface Area: 99.500 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 349.000
• 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