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 Molecular Weight: 588.95 EC Number: 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

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

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488184539
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184539
• Canonical Smiles: 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)
• Isomeric SMILES: CCCCCCCCSC1=NC(=NC(=N1)NC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C)SCCCCCCCC
• Molecular Weight: 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
    • Class Benzene and substituted derivatives
      • Subclass Phenylpropanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Chemical and Physical Properties

• Melt Point(°C): 95 °C
• Molecular Weight: 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

References

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]