[3-(Trifluoromethyl)phenyl]methanethiol - ≥90% , CAS No.25697-55-6

CAS: 25697-55-6 Cat. No.: T104527 Peso molecular: 192.19 Número EC: 671-737-9 PubChem CID: 141236

GRADE & PURITY ≥90%

Synonyms

25697-55-6|[3-(Trifluoromethyl)phenyl]methanethiol|3-(Trifluoromethyl)benzyl mercaptan|(3-(Trifluoromethyl)phenyl)methanethiol|3-(trifluoromethyl)benzylthiol|3-(trifluoromethyl)phenylmethanethiol|3-Trifluoromethylbenzyl mercaptan|m-Trifluoromethylbenzyl m

Storage

Argon charged

Shipped In

Normal

Specifications

Sinónimos

25697-55-6 | [3-(Trifluoromethyl)phenyl]methanethiol | 3-(Trifluoromethyl)benzyl mercaptan | (3-(Trifluoromethyl)phenyl)methanethiol | 3-(trifluoromethyl)benzylthiol | 3-(trifluoromethyl)phenylmethanethiol | 3-Trifluoromethylbenzyl mercaptan | m-Trifluoromethylbenzyl m

Especificaciones y pureza

≥90%

Condiciones de almacenamiento de almacenamiento

Argon charged

Enviado en

Normal

Pureza

≥90%

Nombres e identificadores

• Pubchem Sid: 504757228
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504757228
• Sonrisas canónicas: C1=CC(=CC(=C1)C(F)(F)F)CS
• IUPAC Name: [3-(trifluoromethyl)phenyl]methanethiol
• InChIKey: CQIQWIMXCPTQPJ-UHFFFAOYSA-N
• INCHI: 1S/C8H7F3S/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-4,12H,5H2
• Isómeros SMILES: C1=CC(=CC(=C1)C(F)(F)F)CS
• PubChem CID: 141236
• Número ONU: 2810
• Peso molecular: 192.19

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Alkylthiols Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - Alkylthiol - Hydrocarbon derivative - Organosulfur compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
• 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

• Índice de refracción: 1.49
• Punto de ebullición (°C): 79-81°C
• Peso molecular: 192.200 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 192.022 Da
• Monoisotopic Mass: 192.022 Da
• Topological Polar Surface Area: 1.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 144.000
• 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