2-Phenylethanethiol - ≥97% , CAS No.4410-99-5

CAS: 4410-99-5 Cat. No.: P160530 Summenformel: C₈H₁₀S Molekulargewicht: 138.23 EG-Nummer: 224-563-9 PubChem CID: 78126

GRADE & PURITY ≥97%

Synonyms

Phenylethylmercaptan | DTXSID60196039 | Phenylethyl mercaptan | EINECS 224-563-9 | Anisicaldehyde dimethylacetal | Phenethyl mercaptan | .beta.-Phenylethyl mercaptan | 2-Phenylethanethiol | 2-phenyl-ethanethiol | SCHEMBL1712 | UNII-I4TH2T2INY | 1-Mercapto

Storage

Room temperature,Argon charged

Shipped In

Normal

Übersicht

2-Phenylethanethiol serves as a building block in organic synthesis to incorporate a thiol functional group into molecules.Structures of 2-phenylethanethiol and its 1:1 water clusters have been studied using resonant two-photon ionization spectroscopy.

2-Phenylethanethiol has been used:
in preparation of biicosahedral Au (25) clusters protected with various types of thiol ligands
as derivatization reagent for phosphorylated sequences of peptides, for enhancing ionization efficiency in matrix-assisted laser desorption/ionization mass spectrometry.

Specifications

Synonyme

Phenylethylmercaptan | DTXSID60196039 | Phenylethyl mercaptan | EINECS 224-563-9 | Anisicaldehyde dimethylacetal | Phenethyl mercaptan | .beta.-Phenylethyl mercaptan | 2-Phenylethanethiol | 2-phenyl-ethanethiol | SCHEMBL1712 | UNII-I4TH2T2INY | 1-Mercapto

Spezifikationen & Reinheit

≥97%

Storage

Room temperature,Argon charged

Verschickt in

Normal

Reinheit

≥97%

Namen und Kennungen

• Pubchem Sid: 504755254
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755254
• Kanonisches Lächeln: C1=CC=C(C=C1)CCS
• IUPAC Name: 2-phenylethanethiol
• InChIKey: ZMRFRBHYXOQLDK-UHFFFAOYSA-N
• INCHI: 1S/C8H10S/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2
• Isomere SMILES: C1=CC=C(C=C1)CCS
• WGK Deutschland: 3
• PubChem CID: 78126
• Molekulargewicht: 138.23
• Reaxy-Rn: 1446618

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Alkylthiols Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Alkylthiol - Hydrocarbon derivative - Organosulfur compound - Aromatic homomonocyclic compound
• Beschreibung: 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

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

Chemische und physikalische Eigenschaften

• Empfindlichkeit: Air sensitive
• Brechungsindex: 1.56
• Flammpunkt (°F): 194 °F
• Flammpunkt (°C): 90 °C
• Siedepunkt (°C): 218°C
• Molekulargewicht: 138.230 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 138.05 Da
• Monoisotopic Mass: 138.05 Da
• Topological Polar Surface Area: 1.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 65.000
• 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

Referenzen

1. Jieding Wei, Renqiang Zhao, Dian Luo, Xiangyu Lu, Wenxiu Dong, Yucheng Huang, Xiaomei Cheng, Yonghong Ni.  (2022)  Atomically precise Ni6(SC2H4Ph)12 nanoclusters on graphitic carbon nitride nanosheets for boosting photocatalytic hydrogen evolution.  JOURNAL OF COLLOID AND INTERFACE SCIENCE,      [PMID:36375301] [10.1016/j.jcis.2022.11.010]

2. Xia Nan, Xing Jianpei, Peng Di, Ji Shiyu, Zha Jun, Yan Nan, Su Yan, Jiang Xue, Zeng Zhi, Zhao Jijun, Wu Zhikun.  (2022)  Assembly-induced spin transfer and distance-dependent spin coupling in atomically precise AgCu nanoclusters.  Nature Communications,  13  (1): (1-11).  [PMID:36209273] [10.1038/s41467-022-33651-9]

3. Jinling Yang, Xiang Li, Jianrong Zhang, Yang Zhou, Yuanyuan Wang.  (2022)  Direct Formation of Colloidal All-Inorganic Metal Nanocrystals from Magic-Size Clusters.  ACS Applied Materials & Interfaces,      [PMID:35080849] [10.1021/acsami.1c20953]

4. Yiling Li, Shuxiao Yi, Zhongli Lei, Yan Xiao.  (2021)  Amphiphilic polymer-encapsulated Au nanoclusters with enhanced emission and stability for highly selective detection of hypochlorous acid.  RSC Advances,  11  (24): (14678-14685).  [PMID:35423968] [10.1039/D1RA01634B]

5. Liu Xu, Xu Wen Wu, Huang Xinyu, Wang Endong, Cai Xiao, Zhao Yue, Li Jin, Xiao Min, Zhang Chunfeng, Gao Yi, Ding Weiping, Zhu Yan.  (2020)  De novo design of Au36(SR)24 nanoclusters.  Nature Communications,  11  (1): (1-7).  [PMID:32620825] [10.1038/s41467-020-17132-5]

6. Yali Liu, Pengfei Zhang, Junmin Liu, Tao Wang, Qisheng Huo, Li Yang, Lei Sun, Zhen-An Qiao, Sheng Dai.  (2018)  Gold Cluster–CeO2 Nanostructured Hybrid Architectures as Catalysts for Selective Oxidation of Inert Hydrocarbons.  CHEMISTRY OF MATERIALS,      [PMID:] [10.1021/acs.chemmater.8b03624]

7. Xu Liu, Jin Tang, Fangming Zhao, Meng Zhou, Siyang Ye, Daocheng Hong, Yuxi Tian, Yue Zhao, Shuangshuang Huang, Fan Tian, Tongxin Song, Xiao Cai, Yiqi Tian, Wei Zhang, Qi Li, Yan Zhu.  (2025)  Atomically Engineered Trimetallic Nanoclusters Toward Enhanced Photoluminescence and Photoinitiation Activity.  ADVANCED MATERIALS,      [PMID:39945039] [10.1002/adma.202417984]

8. Dan Yang, Xiang Cui, Zhou Xu, Qian Yan, Yating Wu, Chunmei Zhou, Yihu Dai, Xiaoyue Wan, Yuguang Jin, Leonid M. Kustov, Yanhui Yang.  (2025)  Efficient electrocatalytic oxidation of glycerol toward formic acid over well-defined nickel nanoclusters capped by ligands.  CHINESE JOURNAL OF CATALYSIS,      [PMID:] [10.1016/S1872-2067(25)64779-6]

9. Xu Guangyuan, Peng Xingjie, Wu Chuanqiang, Xi Shibo, Xiang Huixin, Feng Lei, Liu Zhendong, Duan Yi, Gan Lijin, Chen Si, Kong Yuan, Ma Yanzhe, Nie Fujing, Zhao Jie, Hai Xiao, Wei Wei, Zhou Meng, Wang Tianfu, Yao Chuanhao, Zhou Wu, Yan Huan.  (2025)  Atomically precise Ni clusters inducing active NiN2 sites with uniform-large vacancies towards efficient CO2-to-CO conversion.  Nature Communications,  16  (1): (1-13).  [PMID:40263289] [10.1038/s41467-025-59079-5]

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

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

The CAS Number is 4410-99-5, the molecular formula is C8H10S, and the molecular weight is 138.23 g/mol. InChIKey ZMRFRBHYXOQLDK-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.