Dichloroacetonitrile - Standard for GC, ≥99.5%(GC) , CAS No.3018-12-0

CAS: 3018-12-0 Cat. No.: D110116 Summenformel: C₂HCl₂N Molekulargewicht: 109.94 Beilstein Registry Number: 1739029 EG-Nummer: 221-159-4

QUALITÄT & REINHEIT Standard for GC, ≥99.5%(GC)

Synonyms

DICHLOROACETONITRILE|3018-12-0|2,2-dichloroacetonitrile|Acetonitrile, dichloro-|Dichloromethyl cyanide|DTXSID3021562|CHEBI:82444|O0L64V63M9|NSC-60511|C2HCl2N|CCRIS 942|HSDB 6861|EINECS 221-159-4|NSC 60511|Dichloroacetonitrile; Dichloromethyl cyanide; NSC

Storage

Room temperature

Shipped In

FedEx DG Service

Spezifikationen

Synonyme

DICHLOROACETONITRILE | 3018-12-0 | 2,2-dichloroacetonitrile | Acetonitrile, dichloro- | Dichloromethyl cyanide | DTXSID3021562 | CHEBI:82444 | O0L64V63M9 | NSC-60511 | C2HCl2N | CCRIS 942 | HSDB 6861 | EINECS 221-159-4 | NSC 60511 | Dichloroacetonitrile; Dichloromethyl cyanide; NSC

Spezifikationen & Reinheit

Standard for GC, ≥99.5%(GC)

Storage

Room temperature

Verschickt in

FedEx DG Service

Note

Standard for GC

Reinheit

≥99.5%(GC)

Namen und Kennungen

Pubchem Sid

528769659

Kanonisches Lächeln

C(#N)C(Cl)Cl

IUPAC Name

2,2-dichloroacetonitrile

InChIKey

STZZWJCGRKXEFF-UHFFFAOYSA-N

INCHI

1S/C2HCl2N/c3-2(4)1-5/h2H

Isomere SMILES

C(#N)C(Cl)Cl

WGK Deutschland

3

RTECS

AL8465000

UN-Nummer

2810

Verpackungsgruppe

I

Molekulargewicht

109.94

Beilstein

1739029

Reaxy-Rn

1739029

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1739029&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Klasse Organonitrogen compounds
      • Subclass Organic cyanides

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Klasse: Organonitrogen compounds
• Subclass: Organic cyanides
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitriles
• Alternative Parents: Organopnictogen compounds Organochlorides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Nitrile - Carbonitrile - Organopnictogen compound - Hydrocarbon derivative - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - Aliphatic acyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as nitriles. These are compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N.
• External Descriptors: aliphatic nitrile

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

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KCNH2 Tclin HERG (29587 Activities)

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CXCL8 Tchem Interleukin-8 (642 Activities)

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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

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ALOX15 Tchem Arachidonate 15-lipoxygenase (7108 Activities)

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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

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TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

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Lymphoblastoid cell (5959 Activities)

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HIF1A Tchem Hypoxia-inducible factor 1 alpha (6027 Activities)

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Ppard Peroxisome proliferator-activated receptor delta (358 Activities)

Discover Target: Ppard

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

Discover Target: Nfe2l2

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Brechungsindex: 1.441
• Flammpunkt (°C): 35°C
• Siedepunkt (°C): 112～113°C
• Molekulargewicht: 109.940 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 108.949 Da
• Monoisotopic Mass: 108.949 Da
• Topological Polar Surface Area: 23.800 Ų
• Heavy Atom Count: 5
• Formal Charge: 0
• Complexity: 59.300
• 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