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

CAS: 25697-55-6 Cat. No.: T104527 Molecular Weight: 192.19 EC Number: 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

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

Specifications & Purity

≥90%

Storage

Argon charged

Shipped In

Normal

Purity

≥90%

Names and Identifiers

• Pubchem Sid: 504757228
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504757228
• Canonical Smiles: 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
• Isomeric SMILES: C1=CC(=CC(=C1)C(F)(F)F)CS
• PubChem CID: 141236
• UN Number: 2810
• Molecular Weight: 192.19

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Chemical and Physical Properties

• Refractive Index: 1.49
• Boil Point(°C): 79-81°C
• Molecular Weight: 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