4-(Trifluoromethoxy)benzothioamide - ≥98% , CAS No.149169-34-6

CAS: 149169-34-6 Cat. No.: B701055 Molecular Weight: 221.20 EC Number: 192-796-2

GRADE & PURITY ≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C(=S)N)OC(F)(F)F
• IUPAC Name: 4-(trifluoromethoxy)benzenecarbothioamide
• InChIKey: GHQSKHMIUWHKHO-UHFFFAOYSA-N
• INCHI: 1S/C8H6F3NOS/c9-8(10,11)13-6-3-1-5(2-4-6)7(12)14/h1-4H,(H2,12,14)
• Isomeric SMILES: C1=CC(=CC=C1C(=S)N)OC(F)(F)F
• Molecular Weight: 221.20

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Thioamides Trihalomethanes Thiocarboxylic acid amides Thiocarbonyl compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Monocyclic benzene moiety - Thioamide - Trihalomethane - Thiocarboxylic acid amide - Halomethane - Hydrocarbon derivative - Thiocarbonyl group - Organopnictogen compound - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Alkyl halide - Alkyl fluoride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
• 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

• Melt Point(°C): 124-126°
• Molecular Weight: 221.200 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 221.012 Da
• Monoisotopic Mass: 221.012 Da
• Topological Polar Surface Area: 67.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 211.000
• 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