4-(Trifluoromethylthio)benzaldehyde - ≥90%(GC) , CAS No.4021-50-5

CAS: 4021-50-5 Cat. No.: T123713 Molecular Weight: 206.18 Beilstein Registry Number: 2328411 EC Number: 670-301-5 PubChem CID: 2777846

GRADE & PURITY ≥90%(GC)

Synonyms

Benzaldehyde, 4-[(trifluoromethyl)thio]- | DTXSID90380681 | 4-(Trifluoromethylthio)benzaldehyde, 90% | 4-[(trifluoromethyl)sulphanyl]benzaldehyde | BBL100532 | Z166646638 | A824984 | AM62291 | SY048969 | FS-4245 | 4-[(trifluoromethyl)sulfanyl]benzaldehyde

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

Product Introduction

Enthalpy of vaporization of 4-(trifluoromethylthio)benzaldehyde at boiling point (492.15K) is 43.130kjoule/mol.

Specifications

Synonyms

Benzaldehyde, 4-[(trifluoromethyl)thio]- | DTXSID90380681 | 4-(Trifluoromethylthio)benzaldehyde, 90% | 4-[(trifluoromethyl)sulphanyl]benzaldehyde | BBL100532 | Z166646638 | A824984 | AM62291 | SY048969 | FS-4245 | 4-[(trifluoromethyl)sulfanyl]benzaldehyde

Specifications & Purity

≥90%(GC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥90%(GC)

Names and Identifiers

• Pubchem Sid: 488193754
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488193754
• Canonical Smiles: C1=CC(=CC=C1C=O)SC(F)(F)F
• IUPAC Name: 4-(trifluoromethylsulfanyl)benzaldehyde
• InChIKey: OPAXHVNZGUGCKW-UHFFFAOYSA-N
• INCHI: 1S/C8H5F3OS/c9-8(10,11)13-7-3-1-6(5-12)2-4-7/h1-5H
• Isomeric SMILES: C1=CC(=CC=C1C=O)SC(F)(F)F
• WGK Germany: 3
• PubChem CID: 2777846
• Molecular Weight: 206.18
• Beilstein: 2328411
• Reaxy-Rn: 2328411

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoyl derivatives
• Alternative Parents: Thiophenol ethers Benzaldehydes Alkylarylthioethers Trihalomethanes Sulfenyl compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aryl thioether - Benzaldehyde - Benzoyl - Thiophenol ether - Aryl-aldehyde - Alkylarylthioether - Trihalomethane - Thioether - Sulfenyl compound - Halomethane - Aldehyde - Organosulfur compound - Organooxygen compound - Organofluoride - Organohalogen compound - Organic oxide - Organic oxygen compound - Alkyl halide - Hydrocarbon derivative - Alkyl fluoride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
• 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

• Sensitivity: Air Sensitive
• Freezing Point(°C): 24.0 - 29.0°C
• Refractive Index: 1.511
• Flash Point(°F): 212 °F
• Flash Point(°C): 96°C(204°F)
• Boil Point(°C): 85°C/10mmHg
• Melt Point(°C): 29-31°C
• Molecular Weight: 206.190 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 206.001 Da
• Monoisotopic Mass: 206.001 Da
• Topological Polar Surface Area: 42.400 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 173.000
• 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