2-(2H-Benzotriazol-2-yl)-4,6-bis(1-methyl-1-phenylethyl)phenol - ≥98%(HPLC) , CAS No.70321-86-7

CAS: 70321-86-7 Cat. No.: H157227 Molecular Weight: 447.58 EC Number: 274-570-6

GRADE & PURITY ≥98%(HPLC)

Synonyms

9B1ZX3NU45 | Q27272294 | 2-[2-Hydroxy-3,5-di(1,1-dimethylbenzyl)phenyl]2H-benzotriazole | 2-(2H-Benzotriazol-2-yl)-4,6-bis(1-methyl-1-phenylethyl)phenol | SCHEMBL29903 | NCGC00164197-01 | 2-(2H-Benzotriazol-2-yl)-4,6-bis(1-methyl-1-phenylethyl)phenol, pow

Storage

Room temperature

Shipped In

Normal

Overview

application：

Low volatile benzotriazole UV light absorber and stabilizer.

Imparts outstanding light stability for polymers processed at high temperatures such as polycarbonate, polyesters, polyacetal, polyamides, polyphenylene sulfide, polyphenylene oxide, aromatic copolymers, thermoplastic polyurethane and polyurethane fibers also highly effective for polyvinylchloride, styrene homo- and copolymers. 

Specifications

Synonyms

9B1ZX3NU45 | Q27272294 | 2-[2-Hydroxy-3, 5-di(1, 1-dimethylbenzyl)phenyl]2H-benzotriazole | 2-(2H-Benzotriazol-2-yl)-4, 6-bis(1-methyl-1-phenylethyl)phenol | SCHEMBL29903 | NCGC00164197-01 | 2-(2H-Benzotriazol-2-yl)-4, 6-bis(1-methyl-1-phenylethyl)phenol, pow

Specifications & Purity

≥98%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 488187481
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187481
• Canonical Smiles: CC(C)(C1=CC=CC=C1)C2=CC(=C(C(=C2)N3N=C4C=CC=CC4=N3)O)C(C)(C)C5=CC=CC=C5
• IUPAC Name: 2-(benzotriazol-2-yl)-4,6-bis(2-phenylpropan-2-yl)phenol
• InChIKey: OLFNXLXEGXRUOI-UHFFFAOYSA-N
• INCHI: 1S/C30H29N3O/c1-29(2,21-13-7-5-8-14-21)23-19-24(30(3,4)22-15-9-6-10-16-22)28(34)27(20-23)33-31-25-17-11-12-18-26(25)32-33/h5-20,34H,1-4H3
• Isomeric SMILES: CC(C)(C1=CC=CC=C1)C2=CC(=C(C(=C2)N3N=C4C=CC=CC4=N3)O)C(C)(C)C5=CC=CC=C5
• Molecular Weight: 447.58
• Reaxy-Rn: 7728903
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7728903&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Diarylheptanoids
      • Subclass Linear diarylheptanoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Diarylheptanoids
• Subclass: Linear diarylheptanoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Linear diarylheptanoids
• Alternative Parents: Diphenylmethanes Phenyl-1,2,3-triazoles Phenylpropanes Benzotriazoles Phenols Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Linear 1,7-diphenylheptane skeleton - Diphenylmethane - Phenyltriazole - Phenyl-1,2,3-triazole - Benzotriazole - Phenylpropane - Phenol - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - Triazole - 1,2,3-triazole - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.
• 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

Associated Targets(Human)

THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

Discover Target: THRB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: H2O: insoluble <0.04 ppm at 20 °C；toluene: 20 wt. % at 20 °C；methylene chloride: 34 wt. % at 20 °C；chloroform: 35 wt. % at 20 °C
• Melt Point(°C): 140 °C
• Molecular Weight: 447.600 g/mol
• XLogP3: 8.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 447.231 Da
• Monoisotopic Mass: 447.231 Da
• Topological Polar Surface Area: 50.900 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 652.000
• 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. Xiaoxiao Chen, Qianyi Huang, Rui Hou, Shan Liu, Hengxiang Li, Tiantian Chen, Xiangrong Xu.  (2025)  Benzotriazole (BT) and benzothiazole (BTH) derivatives as emerging marine pollutants in the Pearl River Estuary: Spatiotemporal distribution, environmental fates, and ecological risks.  ENVIRONMENTAL POLLUTION,      [PMID:40675245] [10.1016/j.envpol.2025.126840]