2-(Methylthio)aniline - ≥97%(GC) , CAS No.2987-53-3

CAS: 2987-53-3 Cat. No.: M158418 Summenformel: C₇H₉NS Molekulargewicht: 139.22 Beilstein Registry Number: 386211 EG-Nummer: 221-055-9

GRADE & PURITY ≥97%(GC)

Synonyms

FT-0608855 | Hydrocinnamic acid, .alpha.-benzyl- | 2-(Methylsulfanyl)aniline | MFCD00007708 | 2-Methylsulfanyl-phenylamine | DTXSID80183986 | 2-amino thioanisole | Benzenamine, 2-(methylthio)- | ?2-Amino thioanisole | 2-(Methylsulphanyl)aniline | Cyanoace

Storage

Argon charged,Room temperature

Shipped In

Normal

Übersicht

2-(Methylthio)aniline used as important raw material and intermediate used in organic Synthesis, pharmaceuticals and agrochemicals.

Specifications

Synonyme

FT-0608855 | Hydrocinnamic acid, .alpha.-benzyl- | 2-(Methylsulfanyl)aniline | MFCD00007708 | 2-Methylsulfanyl-phenylamine | DTXSID80183986 | 2-amino thioanisole | Benzenamine, 2-(methylthio)- | ?2-Amino thioanisole | 2-(Methylsulphanyl)aniline | Cyanoace

Spezifikationen & Reinheit

≥97%(GC)

Storage

Argon charged,Room temperature

Verschickt in

Normal

Reinheit

≥97%(GC)

Namen und Kennungen

Pubchem Sid

488185249

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488185249

Kanonisches Lächeln

CSC1=CC=CC=C1N

IUPAC Name

2-methylsulfanylaniline

InChIKey

WBRPQQSADOCKCH-UHFFFAOYSA-N

INCHI

1S/C7H9NS/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3

Isomere SMILES

CSC1=CC=CC=C1N

WGK Deutschland

3

Molekulargewicht

139.22

Beilstein

386211

Reaxy-Rn

386211

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=386211&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Löslichkeit: Soluble in water (less).
• Empfindlichkeit: Air sensitive
• Brechungsindex: 1.624
• Flammpunkt (°F): 230°F
• Flammpunkt (°C): >110°C
• Siedepunkt (°C): 234°C
• Molekulargewicht: 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: 85.000
• 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