4-Methylbenzyl Mercaptan - ≥97% , CAS No.4498-99-1

CAS: 4498-99-1 Cat. No.: M113646 Molecular Weight: 138.22 EC Number: 224-796-6

GRADE & PURITY ≥97%

Synonyms

MFCD00039652 | 4-Methylbenzylmercaptan | p-tolylmethanethiol | EINECS 224-796-6 | alpha-Mercapto-p-xylene | SCHEMBL385561 | FT-0619066 | Benzenemethanethiol, 4-methyl- | EN300-1085537 | PD182273 | D91373 | AKOS000169635 | (4-Methylphenyl)methanethiol | M0

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

MFCD00039652 | 4-Methylbenzylmercaptan | p-tolylmethanethiol | EINECS 224-796-6 | alpha-Mercapto-p-xylene | SCHEMBL385561 | FT-0619066 | Benzenemethanethiol, 4-methyl- | EN300-1085537 | PD182273 | D91373 | AKOS000169635 | (4-Methylphenyl)methanethiol | M0

Specifications & Purity

≥97%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488185546
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185546
• Canonical Smiles: CC1=CC=C(C=C1)CS
• IUPAC Name: (4-methylphenyl)methanethiol
• InChIKey: AGFYZLVFPSGUIX-UHFFFAOYSA-N
• INCHI: 1S/C8H10S/c1-7-2-4-8(6-9)5-3-7/h2-5,9H,6H2,1H3
• Isomeric SMILES: CC1=CC=C(C=C1)CS
• UN Number: 2810
• Molecular Weight: 138.22
• Reaxy-Rn: 2411317
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2411317&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Toluenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Toluenes
• Alternative Parents: Alkylthiols Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Toluene - Alkylthiol - Hydrocarbon derivative - Organosulfur compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as toluenes. These are compounds containing a benzene ring which bears a methane group.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: air sensitive
• Refractive Index: 1.5666
• Flash Point(°F): 85.6±8.9 ℃
• Flash Point(°C): 85.6±8.9 ℃
• Boil Point(°C): 116-118°C
• Melt Point(°C): 76℃
• Molecular Weight: 138.230 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• 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: 72.600
• 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

References

1. Yapeng Sun, Jiankai Zhang, Bo Yu, Shengwei Shi, Huangzhong Yu.  (2023)  Regulate defects and energy levels for perovskite solar cells by co-modification strategy.  Nano Energy,      [PMID:] [10.1016/j.nanoen.2023.109245]

2. Nani Zhou, Le Shen, Zhen Dong, Jiahong Shen, Lihua Du, Xiping Luo.  (2018)  Enzymatic Synthesis of Thioesters from Thiols and Vinyl Esters in a Continuous-Flow Microreactor.  Catalysts,  8  (6): (249).  [PMID:] [10.3390/catal8060249]