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

CAS: 3252-43-5 Cat. No.: D303447 분자식: Br₂CHCN 분자량: 198.85 EC 번호: 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

개요

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

동의어

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

사양 및 순도

≥97%

보관 조건

Room temperature,Desiccated

배송

Normal

순수함

≥97%

이름과 식별자

Pubchem Sid

488182493

Pubchem Sid Url

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

정식 스마일

C(#N)C(Br)Br

IUPAC Name

2,2-dibromoacetonitrile

InChIKey

NDSBDLSWTGLNQA-UHFFFAOYSA-N

INCHI

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

이성체 SMILES

C(#N)C(Br)Br

RTECS

AL8450000

UN 번호

3276

포장 그룹

III

분자량

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
    • 분류 Organonitrogen compounds
      • Subclass Organic cyanides

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• 분류: 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
• 설명: 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

관련 대상(인간)

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)

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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

관련 대상(비인간)

Plasmodium falciparum (966862 Activities)

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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

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작용 메커니즘

화학 및 물리적 특성

• 감도: Light sensitive
• 굴절률: n20/D 1.539 (lit.)
• 발화점(°F): 133°F
• 발화점(°C): 56°C
• 끓는점(°C): 67-69 °C/24 mmHg (lit.)
• 분자량: 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