Dibromoacetonitrile - ≥97% , CAS No.3252-43-5

CAS: 3252-43-5 Cat. No.: D303447 Formule: Br₂CHCN Poids moléculaire: 198.85 Numéro CE: 221-843-2

GRADE & PURITY ≥97%

Synonyms

Acetonitrile, dibromo- | DIBROMOACETONITRILE [IARC] | InChI=1/C2HBr2N/c3-2(4)1-5/h2 | NCGC00259868-01 | AKOS006220481 | Tox21_202319 | NCGC00091424-02 | HSDB 6862 | VGJ91H57XU | Dibromoacetonitrile, 95% | F72770 | HMS3039B03 | CAS-3252-43-5 | C19396 | Q27

Storage

Room temperature,Desiccated

Shipped In

Normal

Vue d’ensemble

Dibromoacetonitrile belongs to the family of dihaloacetonitrile compounds that are volatile chlorination by-products. They are proven to be carcinogenic and mutagenic to mice.
Dibromoacetonitrile ( Br2CHCN, CAS Number: 3252-43-5) can be utilized as an analytical reference standard for the quantification of the analyte in water samples by chromatographic techniques

Specifications

Synonymes

Acetonitrile, dibromo- | DIBROMOACETONITRILE [IARC] | InChI=1/C2HBr2N/c3-2(4)1-5/h2 | NCGC00259868-01 | AKOS006220481 | Tox21_202319 | NCGC00091424-02 | HSDB 6862 | VGJ91H57XU | Dibromoacetonitrile, 95% | F72770 | HMS3039B03 | CAS-3252-43-5 | C19396 | Q27

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Room temperature,Desiccated

Expédié en

Normal

Pureté

≥97%

Noms et identifiants

Pubchem Sid

488182493

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488182493

Sourires canoniques

C(#N)C(Br)Br

IUPAC Name

2,2-dibromoacetonitrile

InChIKey

NDSBDLSWTGLNQA-UHFFFAOYSA-N

INCHI

1S/C2HBr2N/c3-2(4)1-5/h2H

Isomères SMILES

C(#N)C(Br)Br

RTECS

AL8450000

Numéro ONU

3276

Groupe d'emballage

III

Poids moléculaire

198.85

Reaxy-Rn

1739037

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1739037&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 Organobromides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Nitrile - Carbonitrile - Organopnictogen compound - Hydrocarbon derivative - Organobromide - Organohalogen compound - Alkyl halide - Alkyl bromide - Aliphatic acyclic compound
• Description: 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

Cibles associées (humaines)

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

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

CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

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

Cibles associées (non humaines)

Plasmodium falciparum (966862 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

Mécanismes d'action

Propriétés chimiques et physiques

• Sensibilité: Light sensitive
• Indice de réfraction: n20/D 1.539 (lit.)
• Point d'éclair (°F): 133°F
• Point d'éclair (°C): 56°C
• Point d'ébullition (°C): 67-69 °C/24 mmHg (lit.)
• Poids moléculaire: 198.840 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 198.846 Da
• Monoisotopic Mass: 196.848 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