2-(2H-benzotriazol-2-yl)-4-(1，1，3，3-tetramethylbutyl)phenol - ≥98%(HPLC) , CAS No.3147-75-9

CAS: 3147-75-9 Cat. No.: H135447 Molecular Weight: 323.44 EC Number: 221-573-5

GRADE & PURITY ≥98%(HPLC)

Synonyms

2-(2'-hydroxy-5'-tert.-octylphenyl)-2H-benzotriazole | 2-[2'-hydroxy-5'-(1,1,3,3-tetramethylbutyl)phenyl]benzotriazole | OCTRIZOLE | NCGC00164139-02 | Octrizol | R775Y233N3 | 2-(2H-Benzo[d][1,2,3]triazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol | 2-benz

Storage

Room temperature

Shipped In

Normal

Overview

application：

2-Benzotriazolyl-4-tert-octylphenol is a derivative of Bisoctrizole, a compound used to absorb ultraviolet light, often added to sunscreen formulations.

Specifications

Synonyms

2-(2'-hydroxy-5'-tert.-octylphenyl)-2H-benzotriazole | 2-[2'-hydroxy-5'-(1, 1, 3, 3-tetramethylbutyl)phenyl]benzotriazole | OCTRIZOLE | NCGC00164139-02 | Octrizol | R775Y233N3 | 2-(2H-Benzo[d][1, 2, 3]triazol-2-yl)-4-(2, 4, 4-trimethylpentan-2-yl)phenol | 2-benz

Specifications & Purity

≥98%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 488183583
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183583
• Canonical Smiles: CC(C)(C)CC(C)(C)C1=CC(=C(C=C1)O)N2N=C3C=CC=CC3=N2
• IUPAC Name: 2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol
• InChIKey: IYAZLDLPUNDVAG-UHFFFAOYSA-N
• INCHI: 1S/C20H25N3O/c1-19(2,3)13-20(4,5)14-10-11-18(24)17(12-14)23-21-15-8-6-7-9-16(15)22-23/h6-12,24H,13H2,1-5H3
• Isomeric SMILES: CC(C)(C)CC(C)(C)C1=CC(=C(C=C1)O)N2N=C3C=CC=CC3=N2
• Molecular Weight: 323.44
• Reaxy-Rn: 623873
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=623873&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Triazoles
        • Level5 Phenyltriazoles
          • Level6 Phenyl-1,2,3-triazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Triazoles
• Intermediate Tree Nodes: Phenyltriazoles
• Direct Parent: Phenyl-1,2,3-triazoles
• Alternative Parents: Phenylpropanes Benzotriazoles 1-hydroxy-2-unsubstituted benzenoids Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenyl-1,2,3-triazole - Benzotriazole - Phenylpropane - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenyl-1,2,3-triazoles. These are organic compounds containing a 1,2,3-triazole substituted by a phenyl 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

Associated Targets(Human)

PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)

Discover Target: PPARG

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

RXRA Tclin Retinoid X receptor alpha (3637 Activities)

Discover Target: RXRA

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

NR1H4 Tclin Bile acid receptor FXR (6228 Activities)

Discover Target: NR1H4

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

Associated Targets(non-human)

Ppard Peroxisome proliferator-activated receptor delta (358 Activities)

Discover Target: Ppard

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

Plasmodium falciparum (966862 Activities)

Explore this target

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

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Chloroform (Slightly), Methanol (Slightly)
• Melt Point(°C): 104 °C
• Molecular Weight: 323.400 g/mol
• XLogP3: 7.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 323.2 Da
• Monoisotopic Mass: 323.2 Da
• Topological Polar Surface Area: 50.900 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 417.000
• 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. Yin Zhang, Yu Wang, Wei You.  (2023)  Application of ferrocene-grafted polyethylene as UV-absorbers.  JOURNAL OF APPLIED POLYMER SCIENCE,  140  (47): (e54711).  [PMID:] [10.1002/app.54711]

2. Zhang Zi-Yang, Xu Yi-Heng, Chen Ke-Yan, Zhang Mei-Hang, Meng Chun-Yan, Wang Xue-Sheng, Wang Man-Man.  (2023)  Flower-like molybdenum disulfide/cobalt ferrite composite for the extraction of benzotriazole UV stabilizers in environmental samples.  MICROCHIMICA ACTA,  190  (2): (1-12).  [PMID:36700977] [10.1007/s00604-023-05658-6]

3. Xiaoyan Ouyang, Ruiyu Liang, Yuling Hu, Gongke Li, Changying Hu, Qisheng Zhong.  (2021)  Hollow tube covalent organic framework for syringe filter-based extraction of ultraviolet stabilizer in food contact materials.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:34537658] [10.1016/j.chroma.2021.462538]

4. Xinyi Wang, Qiao Hu, Tong Yu, Xiwen He, Langxing Chen, Yukui Zhang.  (2025)  Room temperature synthesis of magnetic covalent organic framework adsorbents for efficient extraction of trace benzotriazole ultraviolet absorbers in environmental waters.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:41129977] [10.1016/j.chroma.2025.466471]