2-(Benzylthio)ethanol - ≥98% , CAS No.3878-41-9

CAS: 3878-41-9 Cat. No.: B140387 Peso molecular: 168.25

COA

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2-(Benzylthio)ethanol - ≥98% CAS No(3878-41-9) by Aladdin Scientific

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Disponible para pedir

GRADE & PURITY ≥98%

Synonyms

Storage

Room temperature

Shipped In

Normal

Specifications Nombres e identificadores Documentation Advanced Data Taxonomic Classification Estructura 3D Objetivos asociados (humanos) Mecanismos de acción Certificados (CoA, COO, BSE/TSE y tabla de análisis) Propiedades químicas y físicas Calculadoras de soluciones Reseñas

🧪

Why this grade

≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

🌡

Storage & shipping

Room temperature Ships Normal Check lot-specific COA for exact specifications.

📋

Quality documents

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

📚

Literature proof

Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Specifications

Sinónimos

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

Pubchem Sid	488185406
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/488185406
Sonrisas canónicas	C1=CC=C(C=C1)CSCCO
IUPAC Name	2-benzylsulfanylethanol
InChIKey	ANMHSIXPUAKNLM-UHFFFAOYSA-N
INCHI	1S/C9H12OS/c10-6-7-11-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2
Isómeros SMILES	C1=CC=C(C=C1)CSCCO
Peso molecular	168.25
Reaxy-Rn	2356682
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2356682&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.

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🔬 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
  - Clase Benzene and substituted derivatives

Kingdom	Organic compounds
Superclass	Benzenoids
Clase	Benzene and substituted derivatives
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Benzene and substituted derivatives
Alternative Parents	Sulfenyl compounds Dialkylthioethers Primary alcohols Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Monocyclic benzene moiety - Dialkylthioether - Sulfenyl compound - Thioether - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organosulfur compound - Organooxygen compound - Alcohol - Aromatic homomonocyclic compound
Descripción	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	Not available
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

Estructura 3D

Objetivos asociados (humanos)

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

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

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

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

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

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

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

A498 (42825 Activities)

Lot Number	Certificate Type	Fecha	Articulo
G2321575	Certificate of Analysis	Jun 20, 2023	B140387
G2321588	Certificate of Analysis	Jun 20, 2023	B140387
G2321589	Certificate of Analysis	Jun 20, 2023	B140387
G2321591	Certificate of Analysis	Jun 20, 2023	B140387
G2321596	Certificate of Analysis	Jun 20, 2023	B140387
G2321597	Certificate of Analysis	Jun 20, 2023	B140387

Índice de refracción	1.577
Punto de ebullición (°C)	120°C/2mmHg(lit.)
Peso molecular	168.260 g/mol
XLogP3	1.700
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Exact Mass	168.061 Da
Monoisotopic Mass	168.061 Da
Topological Polar Surface Area	45.500 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	89.600
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