5-tert-Butyl-2-methylthiophenol - ≥90% , CAS No.7340-90-1

CAS: 7340-90-1 Cat. No.: T343132 Peso molecular: 180.31 Número EC: 438-520-9 PubChem CID: 596868

GRADE & PURITY ≥90%

Synonyms

2-Methyl-5-tert.-butyl-thiophenol | METHYL2-N-BOC-2-AMINOMETHYL-3-(4-CHLORO-PHENYL)-PROPIONATE | 4-tert-Butyl-2-mercaptotoluene | EN300-21027 | InChI=1/C11H16S/c1-8-5-6-9(7-10(8)12)11(2,3)4/h5-7,12H,1-4H3 | SCHEMBL20331 | ZSBNXOIAJFVXMP-UHFFFAOYSA- | 5-te

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Sinónimos

2-Methyl-5-tert.-butyl-thiophenol | METHYL2-N-BOC-2-AMINOMETHYL-3-(4-CHLORO-PHENYL)-PROPIONATE | 4-tert-Butyl-2-mercaptotoluene | EN300-21027 | InChI=1/C11H16S/c1-8-5-6-9(7-10(8)12)11(2, 3)4/h5-7, 12H, 1-4H3 | SCHEMBL20331 | ZSBNXOIAJFVXMP-UHFFFAOYSA- | 5-te

Especificaciones y pureza

≥90%

Condiciones de almacenamiento de almacenamiento

Room temperature, Argon charged

Enviado en

Normal

Pureza

≥90%

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C=C(C=C1)C(C)(C)C)S
• IUPAC Name: 5-tert-butyl-2-methylbenzenethiol
• InChIKey: ZSBNXOIAJFVXMP-UHFFFAOYSA-N
• INCHI: 1S/C11H16S/c1-8-5-6-9(7-10(8)12)11(2,3)4/h5-7,12H,1-4H3
• Isómeros SMILES: CC1=C(C=C(C=C1)C(C)(C)C)S
• PubChem CID: 596868
• Peso molecular: 180.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Phenylpropanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Phenylpropanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanes
• Alternative Parents: Thiophenols Toluenes Thiols Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpropane - Thiophenol - Toluene - Arylthiol - Hydrocarbon derivative - Organosulfur compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
• 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 sensitive
• Índice de refracción: 1.54
• Punto de inflamación (°C): 123 °C
• Punto de ebullición (°C): 252-257° C
• Punto de fusión (°C): -10° C
• Peso molecular: 180.310 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 180.097 Da
• Monoisotopic Mass: 180.097 Da
• Topological Polar Surface Area: 1.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 146.000
• 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