2,4-Bis[4-(tert-butyl)phenyl]-6-chloro-1,3,5-triazine - ≥98% , CAS No.253158-13-3

CAS: 253158-13-3 Cat. No.: B404125 Molecular Weight: 379.93 EC Number: 833-586-9

GRADE & PURITY ≥98%

Synonyms

2,4-di(4'-tert-butylphenyl)-6-chloro-1,3,5-triazine | Bis(4-tert-butylphenyl)-6-chloro-1,3,5-triazine | 10.14272/NLAAIBGZDQFCAO-UHFFFAOYSA-N.1 | AMY37904 | 4,6-bis(4'-tert-butylphenyl)-2-chloro-1,3,5-triazine | MFCD30722403 | NLAAIBGZDQFCAO-UHFFFAOYSA-N |

Storage

Argon charged,Room temperature

Specifications

Synonyms

2, 4-di(4'-tert-butylphenyl)-6-chloro-1, 3, 5-triazine | Bis(4-tert-butylphenyl)-6-chloro-1, 3, 5-triazine | 10.14272/NLAAIBGZDQFCAO-UHFFFAOYSA-N.1 | AMY37904 | 4, 6-bis(4'-tert-butylphenyl)-2-chloro-1, 3, 5-triazine | MFCD30722403 | NLAAIBGZDQFCAO-UHFFFAOYSA-N |

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488200157
• Canonical Smiles: CC(C)(C)C1=CC=C(C=C1)C2=NC(=NC(=N2)Cl)C3=CC=C(C=C3)C(C)(C)C
• IUPAC Name: 2,4-bis(4-tert-butylphenyl)-6-chloro-1,3,5-triazine
• InChIKey: NLAAIBGZDQFCAO-UHFFFAOYSA-N
• INCHI: 1S/C23H26ClN3/c1-22(2,3)17-11-7-15(8-12-17)19-25-20(27-21(24)26-19)16-9-13-18(14-10-16)23(4,5)6/h7-14H,1-6H3
• Isomeric SMILES: CC(C)(C)C1=CC=C(C=C1)C2=NC(=NC(=N2)Cl)C3=CC=C(C=C3)C(C)(C)C
• Molecular Weight: 379.93
• Reaxy-Rn: 13605254
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13605254&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: Chloro-s-triazines Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpropane - Chloro-s-triazine - Halo-s-triazine - Aryl chloride - Aryl halide - 1,3,5-triazine - Triazine - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - 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

• Molecular Weight: 379.900 g/mol
• XLogP3: 7.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 379.182 Da
• Monoisotopic Mass: 379.182 Da
• Topological Polar Surface Area: 38.700 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 423.000
• 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