Dichloroacetonitrile - ≥98% , CAS No.3018-12-0

CAS: 3018-12-0 Cat. No.: D110115 Fórmula: C₂HCl₂N Peso molecular: 109.94 Beilstein Registry Number: 1739029 Número CE: 221-159-4

GRADE & PURITY ≥98%

Synonyms

2,2-dichloroacetonitrile | Dichloroacetonitrile, analytical standard | DTXSID3021562 | NSC-60511 | EINECS 221-159-4 | Q27155945 | DICHLOROACETONITRILE | dichloro-acetonitrile | FT-0624703 | 4-02-00-00506 (Beilstein Handbook Reference) | DCAN | NCGC0009112

Storage

Room temperature,Argon charged

Shipped In

FedEx DG Service

Visão geral

Dichloroacetonitrile was used to develop an efficient method for the extraction and determination of common volatile halogenated disinfection by-products using the static headspace technique coupled with gas chromatography-mass spectrometry.

Specifications

Sinónimos

2,2-dichloroacetonitrile | Dichloroacetonitrile, analytical standard | DTXSID3021562 | NSC-60511 | EINECS 221-159-4 | Q27155945 | DICHLOROACETONITRILE | dichloro-acetonitrile | FT-0624703 | 4-02-00-00506 (Beilstein Handbook Reference) | DCAN | NCGC0009112

Especificações e pureza

≥98%

Mecanismos bioquímicos e fisiológicos

Dichloroacetonitrile is direct-acting mutagen and induces DNA strand breaks in cultured human lymphoblastic cells. It induces apoptosis or necrosis in murine macrophage cell line via reactive oxygen intermediates-mediated oxidative mechanisms of cellular

Condições de armazenamento de armazenamento

Room temperature,Argon charged

Enviado em

FedEx DG Service

Pureza

≥98%

Nomes e identificadores

Pubchem Sid

504752871

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504752871

Sorrisos canónicos

C(#N)C(Cl)Cl

IUPAC Name

2,2-dichloroacetonitrile

InChIKey

STZZWJCGRKXEFF-UHFFFAOYSA-N

INCHI

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

SMILES isoméricas

C(#N)C(Cl)Cl

WGK Alemanha

3

RTECS

AL8465000

Número UN

2810

Grupo de embalagem

I

Peso molecular

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
    • Classe Organonitrogen compounds
      • Subclass Organic cyanides

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Classe: 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
• Descrição: 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

Alvos associados (humanos)

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

CXCL8 Tchem Interleukin-8 (642 Activities)

Discover Target: CXCL8

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

ALOX15 Tchem Arachidonate 15-lipoxygenase (7108 Activities)

Discover Target: ALOX15

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

Discover Target: TP53

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

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

Discover Target: HIF1A

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

Alvos associados (não humanos)

Ppard Peroxisome proliferator-activated receptor delta (358 Activities)

Discover Target: Ppard

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Soluble in Methanol
• Sensibilidade: Moisture sensitive.
• Índice de refração: 1.441
• Ponto de inflamação (°C): 35°C
• Ponto de ebulição (°C): 112～113°C
• Peso molecular: 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