2,2-Diphenylethyl isothiocyanate - ≥98% , CAS No.34634-22-5

CAS: 34634-22-5 Cat. No.: D339680 分子式: C₁₅H₁₃NS 分子量: 239.34 EC番号: 671-052-5

GRADE & PURITY ≥98%

Synonyms

HCMJWOGOISXSDL-UHFFFAOYSA-N | (2-isothiocyanatoethane-1,1-diyl)dibenzene | 2,2-Diphenylethyl isothiocyanate | A822328 | CCRIS 7552 | 2-isothiocyanato-1,1-diphenylethane | J-019685 | SCHEMBL1247579 | FT-0639205 | AKOS028111327 | (2-isothiocyanato-1-phenyle

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

同義語

HCMJWOGOISXSDL-UHFFFAOYSA-N | (2-isothiocyanatoethane-1,1-diyl)dibenzene | 2,2-Diphenylethyl isothiocyanate | A822328 | CCRIS 7552 | 2-isothiocyanato-1,1-diphenylethane | J-019685 | SCHEMBL1247579 | FT-0639205 | AKOS028111327 | (2-isothiocyanato-1-phenyle

仕様と純度

≥98%

保管条件

Store at 2-8°C,Desiccated

入荷

Wet ice

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

アクションタイプ

INHIBITOR

純度

≥98%

名前と識別子

パブケム・シド

488188261

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/488188261

カノニカル・スマイル

C1=CC=C(C=C1)C(CN=C=S)C2=CC=CC=C2

IUPAC Name

(2-isothiocyanato-1-phenylethyl)benzene

InChIKey

HCMJWOGOISXSDL-UHFFFAOYSA-N

INCHI

1S/C15H13NS/c17-12-16-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15H,11H2

異性体SMILES

C1=CC=C(C=C1)C(CN=C=S)C2=CC=CC=C2

分子量

239.34

Reaxy-Rn

2371635

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2371635&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Isothiocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylmethane - Isothiocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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

関連ターゲット（人間）

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

関連ターゲット（非人間）

LLC-PK1 (2135 Activities)

Explore this target

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

作用メカニズム

化学的性質と物理的性質

• 屈折率: n20D1.58
• 沸点（°C）: 160° C at 1 mmHg
• 融点（°C）: 36-38° C
• 分子量: 239.300 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 239.077 Da
• Monoisotopic Mass: 239.077 Da
• Topological Polar Surface Area: 44.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 240.000
• 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

よくある質問

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C, desiccated. Keep the container tightly closed with desiccant — the material is moisture-sensitive.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 34634-22-5, the molecular formula is C15H13NS, and the molecular weight is 239.34 g/mol. InChIKey HCMJWOGOISXSDL-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.