2-フェニルエチルイソチオシアネート - ≥99% , CAS No.2257-09-2

Name: 2-フェニルエチルイソチオシアネート - ≥99% , CAS No.2257-09-2
SKU: P102544
Availability: InStock

CAS: 2257-09-2 Cat. No.: P102544 分子式: C₆H₅CH₂CH₂NCS 分子量: 163.24 Beilstein Registry Number: 2084162 EC番号: 218-855-5

6 Citations COA

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2-フェニルエチルイソチオシアネート - ≥99% CAS No(2257-09-2) by Aladdin Scientific

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注文可能

GRADE & PURITY ≥99%

Synonyms

DB12695｜F0001-0795｜W-107466｜BRN 2084162｜JC-5411｜Tox21_200100｜MFCD00004821｜2-phenylethylisothiocyanate｜Q7181339｜Phenethyl isothiocyanate, analytical standard｜β-Phenylethyl isothiocyanate｜Isothiocyanic acid .β.-phenylethylエステル

Storage

Argon charged,Room temperature

Shipped In

ノーマル

概要 Specifications 名前と識別子 Documentation Advanced Data Taxonomic Classification 3 D構造関連ターゲット（人間）関連ターゲット（非人間）作用メカニズム証明書（CoA、COO、BSE/TSEと分析図）化学的性質と物理的性質よくある質問と記事 Citations of This Product ソリューション計算機レビューよくある質問

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Why this grade

≥99% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

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Storage & shipping

Argon charged,Room temperature Ships ノーマル Check lot-specific COA for exact specifications.

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Quality documents

SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.

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Literature proof

Cited in 6 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

概要

用途
イソチオシアン酸フェネチルは、NNK誘発肺腫瘍形成阻害剤である。

Specifications

同義語

仕様と純度

≥99%

生化学的・生理学的メカニズム

癌細胞の細胞周期停止とアポトーシス誘導。試験管内でミトコンドリア機能障害と活性酸素産生を引き起こす。血管新生阻害剤化学予防剤.in vivoおよびin vitroで活性。

保管条件

Argon charged,Room temperature

入荷

ノーマル

アクションタイプ

INHIBITOR

注

可能な限り、溶液はその日のうちに調製し、使用すること。ただし、事前にストック溶液を調製する必要がある場合は、密栓したバイアルに分注した溶液を-20℃で保存することをお勧めします。通常、これらは1ヶ月間使用可能です。使用前、バイアルを開封する前に、製品を少なくとも1時間室温に平衡化させることをお勧めします。溶解性、使用方法、取り扱いについて、さらに詳しいアドバイスが必要ですか？詳しくは、よくある質問（FAQ）のページをご覧ください。

純度

≥99%

名前と識別子

パブケム・シド

488182291

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/488182291

カノニカル・スマイル

C1=CC=C(C=C1)CCN=C=S

IUPAC Name

2-isothiocyanatoethylbenzene

InChIKey

IZJDOKYDEWTZSO-UHFFFAOYSA-N

INCHI

1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2

異性体SMILES

C1=CC=C(C=C1)CCN=C=S

WGKドイツ

RTECS

NX9115000

UN番号

2206

分子量

163.24

Beilstein

2084162

Reaxy-Rn

2084162

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2084162&ln=

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

Download SDS →

✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

Look up COA →

📊 Datasheet

Quick-reference summary of product specifications and applications.

View datasheet →

🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

View spec sheet →

Advanced Data

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - 分類 Benzene and substituted derivatives

Kingdom	Organic compounds
Superclass	Benzenoids
分類	Benzene and substituted derivatives
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Benzene and substituted derivatives
Alternative Parents	Isothiocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Monocyclic benzene moiety - 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 benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
External Descriptors	isothiocyanate
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

3 D構造

関連ターゲット（人間）

CYP2A13 Tchem Cytochrome P450 2A13 (1 Activities)

Discover Target: CYP2A13

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

TRPA1 Tclin Transient receptor potential cation channel subfamily A member 1 (2 Activities)

Discover Target: TRPA1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

MIF Tchem Macrophage migration inhibitory factor (979 Activities)

Discover Target: MIF

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

TRPV1 Tclin Vanilloid receptor (8273 Activities)

Discover Target: TRPV1

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

CYP2E1 Tchem Cytochrome P450 2E1 (2174 Activities)

Discover Target: CYP2E1

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

CYP2A6 Tchem Cytochrome P450 2A6 (2861 Activities)

Discover Target: CYP2A6

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

A498 (42825 Activities)

Lot Number	Certificate Type	日付	商品
G2617039	Certificate of Analysis	Jul 31, 2026	P102544
E2611031	Certificate of Analysis	May 19, 2026	P102544
L2109325	Certificate of Analysis	Sep 09, 2025	P102544
L1221016	Certificate of Analysis	Aug 15, 2025	P102544
I2504556	Certificate of Analysis	Jun 15, 2024	P102544
E2216083	Certificate of Analysis	Feb 24, 2022	P102544
E2216089	Certificate of Analysis	Feb 24, 2022	P102544
E2216095	Certificate of Analysis	Feb 24, 2022	P102544
E2216099	Certificate of Analysis	Feb 24, 2022	P102544
K2510094	Certificate of Analysis	Feb 24, 2022	P102544

感度	Moisture Sensitive
屈折率	1.5888
引火点（°F）	235.4 °F
引火点（°C）	>110°C
沸点（°C）	139-140°C
分子量	163.240 g/mol
XLogP3	3.500
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	163.046 Da
Monoisotopic Mass	163.046 Da
Topological Polar Surface Area	44.500 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	144.000
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

2-フェニルエチルイソチオシアネート - ≥99% , CAS No.2257-09-2

Storage & shipping

Quality documents

Literature proof

概要

Specifications

Documentation

📋 Safety Data Sheet (SDS)

✅ Certificate of Analysis (COA)

📊 Datasheet

🔬 Specification Sheet

Advanced Data

Molarity Calculator

Dilution Calculator

Reconstitution Calculator

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よくある質問

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