4-((4,6-Bis(octylthio)-1,3,5-triazin-2-yl)amino)-2,6-di-tert-butylphenol - ≥95% , CAS No.991-84-4

CAS: 991-84-4 Cat. No.: B196153 Peso molecular: 588.95 Número EC: 213-590-1

GRADE & PURITY ≥95%

Synonyms

Direct Garnet B | 4-((4,6-Bis(octylthio)-1,3,5-triazin-2-yl)amino)-2,6-di-tert-butylphenol | Appolo-565 | NSC 328455 | 4-((4,6-BIS(OCTYLTHIO)6-BIS(OCTYLTHIO)6- BIS(OCTYLTHIO)-S-TRIAZIN-2-YL)AMINO)-2,6-DI-TERT-BUTYLPHENOL | UNII-O1Q826IX7H | AS-10469 | NSC

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

Direct Garnet B | 4-((4, 6-Bis(octylthio)-1, 3, 5-triazin-2-yl)amino)-2, 6-di-tert-butylphenol | Appolo-565 | NSC 328455 | 4-((4, 6-BIS(OCTYLTHIO)6-BIS(OCTYLTHIO)6- BIS(OCTYLTHIO)-S-TRIAZIN-2-YL)AMINO)-2, 6-DI-TERT-BUTYLPHENOL | UNII-O1Q826IX7H | AS-10469 | NSC

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Pubchem Sid: 488184539
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184539
• Sonrisas canónicas: CCCCCCCCSC1=NC(=NC(=N1)NC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C)SCCCCCCCC
• IUPAC Name: 4-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]amino]-2,6-ditert-butylphenol
• InChIKey: QRLSTWVLSWCGBT-UHFFFAOYSA-N
• INCHI: 1S/C33H56N4OS2/c1-9-11-13-15-17-19-21-39-30-35-29(36-31(37-30)40-22-20-18-16-14-12-10-2)34-25-23-26(32(3,4)5)28(38)27(24-25)33(6,7)8/h23-24,38H,9-22H2,1-8H3,(H,34,35,36,37)
• Isómeros SMILES: CCCCCCCCSC1=NC(=NC(=N1)NC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C)SCCCCCCCC
• Peso molecular: 588.95
• Reaxy-Rn: 633697
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=633697&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Phenylpropanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Phenylpropanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanes
• Alternative Parents: p-Aminophenols Aniline and substituted anilines Alkyl-2-thio-S-triazines Aminotriazines Alkylarylthioethers Heteroaromatic compounds Sulfenyl compounds Secondary amines Azacyclic compounds Organopnictogen compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpropane - Aminophenol - P-aminophenol - Alkyl-2-thio-s-triazine - Aryl thioether - Aniline or substituted anilines - Amino-1,3,5-triazine - Aminotriazine - Phenol - Alkylarylthioether - 1,3,5-triazine - Triazine - Heteroaromatic compound - Azacycle - Secondary amine - Thioether - Organoheterocyclic compound - Sulfenyl compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Amine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
• 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): 95 °C
• Peso molecular: 589.000 g/mol
• XLogP3: 13.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 20
• Exact Mass: 588.39 Da
• Monoisotopic Mass: 588.39 Da
• Topological Polar Surface Area: 122.000 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 603.000
• 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

Referencias

1. Lin Guo, Xiaojun Bao, Yu Fan, Gang Shi, Haiyan Liu, Danjiang Bai.  (2012)  Impact of cationic surfactant chain length during SAPO-11 molecular sieve synthesis on structure, acidity, and n-octane isomerization to di-methyl hexanes.  JOURNAL OF CATALYSIS,      [PMID:] [10.1016/j.jcat.2012.07.016]