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Síntesis química
2-Mercaptophenylacetic acid , CAS No.39161-85-8

2-Mercaptophenylacetic acid , CAS No.39161-85-8

Name: 2-Mercaptophenylacetic acid , CAS No.39161-85-8
SKU: M1357596
Availability: InStock

CAS: 39161-85-8 Cat. No.: M1357596 Fórmula: C₈H₈O₂S Peso molecular: 168.21 Número EC: 692-827-4 PubChem CID: 5127525

COA

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Room temperature

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

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Why this grade

for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

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Storage & shipping

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

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

Sonrisas canónicas	C1=CC=C(C(=C1)CC(=O)O)S
IUPAC Name	2-(2-sulfanylphenyl)acetic acid
InChIKey	QUCMZSJETXEAMC-UHFFFAOYSA-N
INCHI	1S/C8H8O2S/c9-8(10)5-6-3-1-2-4-7(6)11/h1-4,11H,5H2,(H,9,10)
Isómeros SMILES	C1=CC=C(C(=C1)CC(=O)O)S
PubChem CID	5127525
Peso molecular	168.21

Documentation

📋 Safety Data Sheet (SDS)

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

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✅ Certificate of Analysis (COA)

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

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📊 Datasheet

Quick-reference summary of product specifications and applications.

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🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

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Advanced Data

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Clase Thiophenols

Kingdom	Organic compounds
Superclass	Benzenoids
Clase	Thiophenols
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Thiophenols
Alternative Parents	Benzene and substituted derivatives Monocarboxylic acids and derivatives Carboxylic acids Thiols Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Thiophenol - Monocyclic benzene moiety - Arylthiol - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
Descripción	This compound belongs to the class of organic compounds known as thiophenols. These are compounds containing a thiophenol ring, which a phenol derivative obtained by replacing the oxygen atom from the hydroxyl group (attached to the benzene) by a sulfur atom.
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

Certificados (CoA, COO, BSE/TSE y tabla de análisis)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Propiedades químicas y físicas

Peso molecular	168.210 g/mol
XLogP3	1.600
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	168.025 Da
Monoisotopic Mass	168.025 Da
Topological Polar Surface Area	38.300 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	147.000
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

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