3-Methylbenzenethiol - ≥97% , CAS No.108-40-7

CAS: 108-40-7 Cat. No.: M100575 分子式: C₇H₈S 分子量: 124.2 Beilstein Registry Number: 6(4)2079 EC番号: 203-578-4

GRADE & PURITY ≥97%

Synonyms

USAF EK-2680 | 3-methyl thiophenol | 3-METHYLPHENYL MERCAPTAN | EINECS 203-578-4 | NSC81219 | NSC-81219 | Q27237236 | 3-Methylthiophenol | 3-methyl-thiophenol | AM10276 | m-Methylthiophenol | m-Tolylmercaptan | CK1158 | T0289 | thio-m-cresol | m-Tolueneth

Storage

Room temperature,Argon charged

Shipped In

FedEx DG Service

Specifications

同義語

USAF EK-2680 | 3-methyl thiophenol | 3-METHYLPHENYL MERCAPTAN | EINECS 203-578-4 | NSC81219 | NSC-81219 | Q27237236 | 3-Methylthiophenol | 3-methyl-thiophenol | AM10276 | m-Methylthiophenol | m-Tolylmercaptan | CK1158 | T0289 | thio-m-cresol | m-Tolueneth

仕様と純度

≥97%

保管条件

Room temperature,Argon charged

入荷

FedEx DG Service

純度

≥97%

名前と識別子

• パブケム・シド: 504751514
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/504751514
• カノニカル・スマイル: CC1=CC(=CC=C1)S
• IUPAC Name: 3-methylbenzenethiol
• InChIKey: WRXOZRLZDJAYDR-UHFFFAOYSA-N
• INCHI: 1S/C7H8S/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3
• 異性体SMILES: CC1=CC(=CC=C1)S
• WGKドイツ: 3
• RTECS: XT8700000
• UN番号: 2810
• 包装グループ: III
• 分子量: 124.2
• Beilstein: 6(4)2079
• Reaxy-Rn: 1851959
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1851959&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Thiophenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Thiophenols
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiophenols
• Alternative Parents: Toluenes Thiols Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Thiophenol - Toluene - Monocyclic benzene moiety - Arylthiol - Hydrocarbon derivative - Organosulfur compound - Aromatic homomonocyclic compound
• 説明: 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

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

化学的性質と物理的性質

• 溶解度: Insoluble in water, soluble in ethanol and ether.
• 感度: Air Sensitive
• 屈折率: 1.5742-1.5772
• 引火点（°F）: 163.4 °F
• 引火点（°C）: 73 °C
• 沸点（°C）: 195°C
• 分子量: 124.210 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 124.035 Da
• Monoisotopic Mass: 124.035 Da
• Topological Polar Surface Area: 1.000 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 70.800
• 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

参考文献

1. 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]

よくある質問

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 is classified as dangerous goods and ships via FedEx DG Service. Ground and other economy services are not available, and delivery to some destinations or address types may be restricted.

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

The CAS Number is 108-40-7, the molecular formula is C7H8S, and the molecular weight is 124.2 g/mol. InChIKey WRXOZRLZDJAYDR-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.