4-(Methylthio)aniline - ≥98% , CAS No.104-96-1

CAS: 104-96-1 Cat. No.: M101835 Peso molecular: 139.22 Beilstein Registry Number: 774506 Número EC: 203-256-3

GRADE & PURITY ≥98%

Synonyms

DTXSID7059309 | EINECS 203-256-3 | STL164365 | F2144-0013 | PS-3196 | AC-10934 | PILOCARPINENITRATE | p-Aminophenyl methyl sulfide | 4-methylsulanylaniline | H10709 | 4-(Methylthio)aniline, redistilled from glass | EN300-21720 | 4-(methylmercapto) aniline

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Sinónimos

DTXSID7059309 | EINECS 203-256-3 | STL164365 | F2144-0013 | PS-3196 | AC-10934 | PILOCARPINENITRATE | p-Aminophenyl methyl sulfide | 4-methylsulanylaniline | H10709 | 4-(Methylthio)aniline, redistilled from glass | EN300-21720 | 4-(methylmercapto) aniline

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Argon charged, Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488183710
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183710
• Sonrisas canónicas: CSC1=CC=C(C=C1)N
• IUPAC Name: 4-methylsulfanylaniline
• InChIKey: YKFROQCFVXOUPW-UHFFFAOYSA-N
• INCHI: 1S/C7H9NS/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3
• Isómeros SMILES: CSC1=CC=C(C=C1)N
• WGK Alemania: 3
• RTECS: BY6302000
• Peso molecular: 139.22
• Beilstein: 774506
• Reaxy-Rn: 774506
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=774506&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Clase Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Clase: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl thioethers
• Alternative Parents: Thiophenol ethers Aniline and substituted anilines Alkylarylthioethers Sulfenyl compounds Primary amines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aryl thioether - Aniline or substituted anilines - Thiophenol ether - Alkylarylthioether - Benzenoid - Monocyclic benzene moiety - Sulfenyl compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Amine - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl 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

Propiedades químicas y físicas

• Sensibilidad: air&light sensitive
• Índice de refracción: 1.639
• Punto de inflamación (°F): 230 °F
• Punto de inflamación (°C): > 110
• Punto de ebullición (°C): 272-273°C
• Peso molecular: 139.220 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 139.046 Da
• Monoisotopic Mass: 139.046 Da
• Topological Polar Surface Area: 51.300 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 77.000
• 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

Referencias

1. Pan Liang, Huang Yingzhou, Yang Yanna, Xiong Wen, Chen Guo, Su Xun, Wei Hua, Wang Shuxia, Wen Weijia.  (2015)  Electromagnetic field redistribution induced selective plasmon driven surface catalysis in metal nanowire-film systems.  Scientific Reports,  5  (1): (1-8).  [PMID:26601698] [10.1038/srep17223]