1,3-Bis[3,5-bis(trifluoromethyl)phenyl]thiourea - ≥98% , CAS No.1060-92-0

CAS: 1060-92-0 Cat. No.: B140444 Peso molecular: 500.31 Número EC: 110-027-0

GRADE & PURITY ≥98%

Synonyms

AS-67290 | MFCD00829878 | Schreiner's Thiourea Catalyst | AKOS026671284 | B3452 | Carbanilide, thio-3,3',5,5'-tetrakis-(trifluoromethyl)- | A895858 | SY054950 | N,N'-Bis[3,5-bis(trifluoromethyl)phenyl]thiourea # | Thiourea, 1,3-bis(3,5-ditrifluoromethylph

Storage

Room temperature

Shipped In

Normal

Descripción general

Useful Organocatalyst for Acid-free Acetalization

Specifications

Sinónimos

AS-67290 | MFCD00829878 | Schreiner's Thiourea Catalyst | AKOS026671284 | B3452 | Carbanilide, thio-3, 3', 5, 5'-tetrakis-(trifluoromethyl)- | A895858 | SY054950 | N, N'-Bis[3, 5-bis(trifluoromethyl)phenyl]thiourea # | Thiourea, 1, 3-bis(3, 5-ditrifluoromethylph

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488194067
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488194067
• Sonrisas canónicas: C1=C(C=C(C=C1C(F)(F)F)NC(=S)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C(F)(F)F
• IUPAC Name: 1,3-bis[3,5-bis(trifluoromethyl)phenyl]thiourea
• InChIKey: RWXWQJYJWJNJNW-UHFFFAOYSA-N
• INCHI: 1S/C17H8F12N2S/c18-14(19,20)7-1-8(15(21,22)23)4-11(3-7)30-13(32)31-12-5-9(16(24,25)26)2-10(6-12)17(27,28)29/h1-6H,(H2,30,31,32)
• Isómeros SMILES: C1=C(C=C(C=C1C(F)(F)F)NC(=S)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C(F)(F)F
• Peso molecular: 500.31
• Reaxy-Rn: 2797215
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2797215&ln=

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: Trifluoromethylbenzenes Thioureas Organopnictogen compounds Organonitrogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - N-phenylthiourea - Thiourea - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - 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

• Punto de fusión (°C): 150.0-154.0°C
• Peso molecular: 500.300 g/mol
• XLogP3: 6.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 2
• Exact Mass: 500.022 Da
• Monoisotopic Mass: 500.022 Da
• Topological Polar Surface Area: 56.200 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 556.000
• 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