2-Phenylethyl isothiocyanate - ≥99% , CAS No.2257-09-2

CAS: 2257-09-2 Cat. No.: P102544 Molecular Weight: 163.24 Beilstein Registry Number: 2084162 EC Number: 218-855-5

6 Citations COA

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2-Phenylethyl isothiocyanate - ≥99% CAS No(2257-09-2) by Aladdin Scientific

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AVAILABLE TO ORDER

GRADE & PURITY ≥99%

Synonyms

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

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview Specifications Names and Identifiers Documentation Advanced Data Taxonomic Classification 3D Structure Associated Targets(Human) Associated Targets(non-human) Mechanisms of Action Certificates（CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Documents & Articles Citations of This Product References Solution Calculators Reviews

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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 Normal 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.

Overview

Application：
Phenethyl isothiocyanate is an NNK-induced lung tumorigenesis inhibitor.

Specifications

Synonyms

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

Cell cycle arrest and apoptosis inducer in cancer cells. Causes mitochondrial dysfunction and ROS production in vitro . Angiogenesis inhibitor. Chemopreventive agent. Active in vivo and in vitro .

Storage

Argon charged, Room temperature

Shipped In

Normal

Action Type

INHIBITOR

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥99%

Names and Identifiers

Pubchem Sid	488182291
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/488182291
Canonical Smiles	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
Isomeric SMILES	C1=CC=C(C=C1)CCN=C=S
WGK Germany	3
RTECS	NX9115000
UN Number	2206
Molecular Weight	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
  - Class Benzene and substituted derivatives

Kingdom	Organic compounds
Superclass	Benzenoids
Class	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
Description	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

3D Structure

Associated Targets(Human)

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	Date	Item
E2611031	Certificate of Analysis	May 19, 2026	P102544
E2216083	Certificate of Analysis	Feb 04, 2026	P102544
E2216089	Certificate of Analysis	Feb 04, 2026	P102544
E2216095	Certificate of Analysis	Feb 04, 2026	P102544
E2216099	Certificate of Analysis	Feb 04, 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
K2510094	Certificate of Analysis	Feb 24, 2022	P102544

Sensitivity	Moisture Sensitive
Refractive Index	1.5888
Flash Point(°F)	235.4 °F
Flash Point(°C)	>110°C
Boil Point(°C)	139-140°C
Molecular Weight	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