4-Chlor-3-nitrobenzonitril - ≥98% , CAS No.939-80-0

CAS: 939-80-0 Cat. No.: C120865 Summenformel: ClC₆H₃(NO₂)CN Molekulargewicht: 182.56 Beilstein Registry Number: 1639111 EG-Nummer: 213-364-2

GRADE & PURITY ≥98%

Synonyms

SR-01000510901-1 | SCHEMBL6463 | AM20041434 | BDBM50101954 | AKOS000427999 | FT-0618085 | DTXSID50239868 | EINECS 213-364-2 | SCHEMBL17347334 | EN300-18076 | BRN 1639111 | EU-0050984 | Z57151919 | 4-Chloro-3-nitrobenzonitrile, 97% | MFCD00016987 | BENZONI

Storage

Room temperature

Shipped In

Normal

Übersicht

anwendung：

4-Chlor-3-nitrobenzonitril kann für die Synthese von 3-Nitro-4-thiocyanobenzonitryl verwendet werden. 4-Chlor-3-nitrobenzonitril kann für die Radiosynthese von Analoga von Serotonintransporter (SERT)-Liganden zur Verwendung in Positronen-Emissions-Tomographie (PET)-Studien und für die Herstellung von N-(4-Cyano-2-nitrophenyl)glycin verwendet werden.

produktbeschreibung：

Die FT-IR- und μ-Raman-Spektren von 4-Chlor-3-nitrobenzonitril wurden im Bereich von 400-4000cm-1 bzw. 100-4000cm-1 aufgenommen. Es wurde durch die Reaktion von 4-Chlor-3-nitrobenzamid und Phosphoroxychlorid hergestellt. Die Kristallstruktur von 4-Chlor-3-nitrobenzonitril ist bekannt. Die Moleküle von 4-Chlor-3-nitrobenzonitril sind durch schwache intermolekulare C-H...O- und C-H...N-Wasserstoffbindungen verbunden.

Specifications

Synonyme

SR-01000510901-1 | SCHEMBL6463 | AM20041434 | BDBM50101954 | AKOS000427999 | FT-0618085 | DTXSID50239868 | EINECS 213-364-2 | SCHEMBL17347334 | EN300-18076 | BRN 1639111 | EU-0050984 | Z57151919 | 4-Chloro-3-nitrobenzonitrile, 97% | MFCD00016987 | BENZONI

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

Pubchem Sid

488181884

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488181884

Kanonisches Lächeln

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

IUPAC Name

4-chloro-3-nitrobenzonitrile

InChIKey

XBLPHYSLHRGMNW-UHFFFAOYSA-N

INCHI

1S/C7H3ClN2O2/c8-6-2-1-5(4-9)3-7(6)10(11)12/h1-3H

Isomere SMILES

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

WGK Deutschland

2

RTECS

DI3050000

Molekulargewicht

182.56

Beilstein

1639111

Reaxy-Rn

1639111

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1639111&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitroaromatic compounds Benzonitriles Chlorobenzenes Aryl chlorides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Nitriles Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Benzonitrile - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Carbonitrile - Nitrile - Organic oxoazanium - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Beschreibung: 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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Slightly soluble in water
• Schmelzpunkt (°C): 98-102°C
• Molekulargewicht: 182.560 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 181.988 Da
• Monoisotopic Mass: 181.988 Da
• Topological Polar Surface Area: 69.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 229.000
• 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