3-Trifluoromethoxyphenylthiourea - ≥97% , CAS No.235101-42-5

CAS: 235101-42-5 Cat. No.: T768311 Peso molecular: 236.21 Número EC: 994-586-3 PubChem CID: 10585869

GRADE & PURITY ≥97%

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Desiccated

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC(=C1)OC(F)(F)F)NC(=S)N
• IUPAC Name: [3-(trifluoromethoxy)phenyl]thiourea
• InChIKey: NUKZFXJCTVTPSO-UHFFFAOYSA-N
• INCHI: 1S/C8H7F3N2OS/c9-8(10,11)14-6-3-1-2-5(4-6)13-7(12)15/h1-4H,(H3,12,13,15)
• Isómeros SMILES: C1=CC(=CC(=C1)OC(F)(F)F)NC(=S)N
• PubChem CID: 10585869
• Peso molecular: 236.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass N-phenylthioureas

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: N-phenylthioureas
• Intermediate Tree Nodes: Not available
• Direct Parent: N-phenylthioureas
• Alternative Parents: Phenoxy compounds Phenol ethers Trihalomethanes Thioureas Organooxygen compounds Organonitrogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N-phenylthiourea - Phenoxy compound - Phenol ether - Trihalomethane - Thiourea - Alkyl fluoride - Hydrocarbon derivative - Halomethane - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Alkyl halide - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-phenylthioureas. These are compounds containing a N-phenylthiourea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a thiourea group.
• 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

• Peso molecular: 236.220 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 236.023 Da
• Monoisotopic Mass: 236.023 Da
• Topological Polar Surface Area: 79.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 234.000
• 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